[(2S)-2-acetyloxy-3-hydroxypropyl] octadec-9-enoate;(2-acetyloxy-3-hydroxypropyl) octadec-9-enoate;(2-decanoyloxy-3-hydroxypropyl) decanoate;[(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] icosa-5,8,11,14-tetraenoate;[(2S)-3-hydroxy-2-octanoyloxypropyl] octanoate;(3-hydroxy-2-octanoyloxypropyl) octanoate

C148H272O30 — CID 159788642

IUPAC[(2S)-2-acetyloxy-3-hydroxypropyl] octadec-9-enoate;(2-acetyloxy-3-hydroxypropyl) octadec-9-enoate;(2-decanoyloxy-3-hydroxypropyl) decanoate;[(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] icosa-5,8,11,14-tetraenoate;[(2S)-3-hydroxy-2-octanoyloxypropyl] octanoate;(3-hydroxy-2-octanoyloxypropyl) octanoate
SMILESCCCCCC=CCC=CCC=CCC=CCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCC.CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC.CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC.CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)OC(C)=O.CCCCCCCCC=CCCCCCCCC(=O)OC[C@H](CO)OC(C)=O.CCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCC
InChIInChI=1S/C41H72O5.2C23H42O5.C23H44O5.2C19H36O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2;2*1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)27-20-22(19-24)28-21(2)25;1-3-5-7-9-11-13-15-17-22(25)27-20-21(19-24)28-23(26)18-16-14-12-10-8-6-4-2;2*1-3-5-7-9-11-13-18(21)23-16-17(15-20)24-19(22)14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,39,42H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3;2*10-11,22,24H,3-9,12-20H2,1-2H3;21,24H,3-20H2,1-2H3;2*17,20H,3-16H2,1-2H3/t39-;22-;;;17-;/m00..0./s1
InChIKeyNIGVRPUFLDAPON-YHKJLXJZSA-N
MW2531.77 g/mol
LogP36.85
Rot. Bonds124

About [(2S)-2-acetyloxy-3-hydroxypropyl] octadec-9-enoate;(2-acetyloxy-3-hydroxypropyl) octadec-9-enoate;(2-decanoyloxy-3-hydroxypropyl) decanoate;[(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] icosa-5,8,11,14-tetraenoate;[(2S)-3-hydroxy-2-octanoyloxypropyl] octanoate;(3-hydroxy-2-octanoyloxypropyl) octanoate

[(2S)-2-acetyloxy-3-hydroxypropyl] octadec-9-enoate;(2-acetyloxy-3-hydroxypropyl) octadec-9-enoate;(2-decanoyloxy-3-hydroxypropyl) decanoate;[(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] icosa-5,8,11,14-tetraenoate;[(2S)-3-hydroxy-2-octanoyloxypropyl] octanoate;(3-hydroxy-2-octanoyloxypropyl) octanoate (PubChem CID 159788642) has the molecular formula C148H272O30 and a molecular weight of 2531.77 g/mol. Its IUPAC name is [(2S)-2-acetyloxy-3-hydroxypropyl] octadec-9-enoate;(2-acetyloxy-3-hydroxypropyl) octadec-9-enoate;(2-decanoyloxy-3-hydroxypropyl) decanoate;[(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] icosa-5,8,11,14-tetraenoate;[(2S)-3-hydroxy-2-octanoyloxypropyl] octanoate;(3-hydroxy-2-octanoyloxypropyl) octanoate.

Molecular Properties

Compound Name[(2S)-2-acetyloxy-3-hydroxypropyl] octadec-9-enoate;(2-acetyloxy-3-hydroxypropyl) octadec-9-enoate;(2-decanoyloxy-3-hydroxypropyl) decanoate;[(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] icosa-5,8,11,14-tetraenoate;[(2S)-3-hydroxy-2-octanoyloxypropyl] octanoate;(3-hydroxy-2-octanoyloxypropyl) octanoate
PubChem CID159788642
Molecular FormulaC148H272O30
Molecular Weight2531.77 g/mol
Exact Mass2529.98
IUPAC Name[(2S)-2-acetyloxy-3-hydroxypropyl] octadec-9-enoate;(2-acetyloxy-3-hydroxypropyl) octadec-9-enoate;(2-decanoyloxy-3-hydroxypropyl) decanoate;[(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] icosa-5,8,11,14-tetraenoate;[(2S)-3-hydroxy-2-octanoyloxypropyl] octanoate;(3-hydroxy-2-octanoyloxypropyl) octanoate
SMILESCCCCCC=CCC=CCC=CCC=CCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCC.CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC.CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC.CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)OC(C)=O.CCCCCCCCC=CCCCCCCCC(=O)OC[C@H](CO)OC(C)=O.CCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCC
InChIInChI=1S/C41H72O5.2C23H42O5.C23H44O5.2C19H36O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2;2*1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)27-20-22(19-24)28-21(2)25;1-3-5-7-9-11-13-15-17-22(25)27-20-21(19-24)28-23(26)18-16-14-12-10-8-6-4-2;2*1-3-5-7-9-11-13-18(21)23-16-17(15-20)24-19(22)14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,39,42H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3;2*10-11,22,24H,3-9,12-20H2,1-2H3;21,24H,3-20H2,1-2H3;2*17,20H,3-16H2,1-2H3/t39-;22-;;;17-;/m00..0./s1
InChIKeyNIGVRPUFLDAPON-YHKJLXJZSA-N
XLogP36.85
TPSA436.98 Ų
H-Bond Donors6
H-Bond Acceptors30
Rotatable Bonds124
Heavy Atoms178
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002531.77
LogP ≤ 536.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2S)-2-acetyloxy-3-hydroxypropyl] octadec-9-enoate;(2-acetyloxy-3-hydroxypropyl) octadec-9-enoate;(2-decanoyloxy-3-hydroxypropyl) decanoate;[(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] icosa-5,8,11,14-tetraenoate;[(2S)-3-hydroxy-2-octanoyloxypropyl] octanoate;(3-hydroxy-2-octanoyloxypropyl) octanoate with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-1-hydroxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate
CID 53478233
[(2S)-1-hydroxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropan-2-yl] (Z)-icos-11-enoate
CID 53478251
[(2S)-1-hydroxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropan-2-yl] (E)-hexacos-5-enoate
CID 134748567
[(2S)-1-hydroxy-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] henicosanoate
CID 134747034
[(2S)-2-dodecanoyloxy-3-hydroxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate
CID 134773661
[(2S)-1-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-hydroxypropan-2-yl] (E)-hexacos-5-enoate
CID 134739181
[(2S)-1-hydroxy-3-[(11E,14E)-icosa-11,14-dienoyl]oxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate
CID 134726829
[(2S)-1-hydroxy-3-tetradecanoyloxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate
CID 53477958
[(2S)-3-hydroxy-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropyl] pentacosanoate
CID 134778521
[(2S)-3-hydroxy-2-pentadecanoyloxypropyl] icosa-5,8,11-trienoate
CID 162807468
[(2S)-2-dodecanoyloxy-3-hydroxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate
CID 134747558
(3-hydroxy-2-icosa-5,8,11,14-tetraenoyloxypropyl) icosa-8,11,14-trienoate
CID 85034197

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-acetyloxy-3-hydroxypropyl] octadec-9-enoate;(2-acetyloxy-3-hydroxypropyl) octadec-9-enoate;(2-decanoyloxy-3-hydroxypropyl) decanoate;[(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] icosa-5,8,11,14-tetraenoate;[(2S)-3-hydroxy-2-octanoyloxypropyl] octanoate;(3-hydroxy-2-octanoyloxypropyl) octanoate?
The IUPAC name of [(2S)-2-acetyloxy-3-hydroxypropyl] octadec-9-enoate;(2-acetyloxy-3-hydroxypropyl) octadec-9-enoate;(2-decanoyloxy-3-hydroxypropyl) decanoate;[(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] icosa-5,8,11,14-tetraenoate;[(2S)-3-hydroxy-2-octanoyloxypropyl] octanoate;(3-hydroxy-2-octanoyloxypropyl) octanoate (CID 159788642) is [(2S)-2-acetyloxy-3-hydroxypropyl] octadec-9-enoate;(2-acetyloxy-3-hydroxypropyl) octadec-9-enoate;(2-decanoyloxy-3-hydroxypropyl) decanoate;[(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] icosa-5,8,11,14-tetraenoate;[(2S)-3-hydroxy-2-octanoyloxypropyl] octanoate;(3-hydroxy-2-octanoyloxypropyl) octanoate.
What is the SMILES notation for [(2S)-2-acetyloxy-3-hydroxypropyl] octadec-9-enoate;(2-acetyloxy-3-hydroxypropyl) octadec-9-enoate;(2-decanoyloxy-3-hydroxypropyl) decanoate;[(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] icosa-5,8,11,14-tetraenoate;[(2S)-3-hydroxy-2-octanoyloxypropyl] octanoate;(3-hydroxy-2-octanoyloxypropyl) octanoate?
The canonical SMILES for [(2S)-2-acetyloxy-3-hydroxypropyl] octadec-9-enoate;(2-acetyloxy-3-hydroxypropyl) octadec-9-enoate;(2-decanoyloxy-3-hydroxypropyl) decanoate;[(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] icosa-5,8,11,14-tetraenoate;[(2S)-3-hydroxy-2-octanoyloxypropyl] octanoate;(3-hydroxy-2-octanoyloxypropyl) octanoate is CCCCCC=CCC=CCC=CCC=CCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCC.CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC.CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC.CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)OC(C)=O.CCCCCCCCC=CCCCCCCCC(=O)OC[C@H](CO)OC(C)=O.CCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCC.
What is the InChIKey of [(2S)-2-acetyloxy-3-hydroxypropyl] octadec-9-enoate;(2-acetyloxy-3-hydroxypropyl) octadec-9-enoate;(2-decanoyloxy-3-hydroxypropyl) decanoate;[(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] icosa-5,8,11,14-tetraenoate;[(2S)-3-hydroxy-2-octanoyloxypropyl] octanoate;(3-hydroxy-2-octanoyloxypropyl) octanoate?
The InChIKey is NIGVRPUFLDAPON-YHKJLXJZSA-N. The full InChI is InChI=1S/C41H72O5.2C23H42O5.C23H44O5.2C19H36O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2;2*1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)27-20-22(19-24)28-21(2)25;1-3-5-7-9-11-13-15-17-22(25)27-20-21(19-24)28-23(26)18-16-14-12-10-8-6-4-2;2*1-3-5-7-9-11-13-18(21)23-16-17(15-20)24-19(22)14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,39,42H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3;2*10-11,22,24H,3-9,12-20H2,1-2H3;21,24H,3-20H2,1-2H3;2*17,20H,3-16H2,1-2H3/t39-;22-;;;17-;/m00..0./s1.
What are the key properties of [(2S)-2-acetyloxy-3-hydroxypropyl] octadec-9-enoate;(2-acetyloxy-3-hydroxypropyl) octadec-9-enoate;(2-decanoyloxy-3-hydroxypropyl) decanoate;[(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] icosa-5,8,11,14-tetraenoate;[(2S)-3-hydroxy-2-octanoyloxypropyl] octanoate;(3-hydroxy-2-octanoyloxypropyl) octanoate?
[(2S)-2-acetyloxy-3-hydroxypropyl] octadec-9-enoate;(2-acetyloxy-3-hydroxypropyl) octadec-9-enoate;(2-decanoyloxy-3-hydroxypropyl) decanoate;[(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] icosa-5,8,11,14-tetraenoate;[(2S)-3-hydroxy-2-octanoyloxypropyl] octanoate;(3-hydroxy-2-octanoyloxypropyl) octanoate has a molecular weight of 2531.77 g/mol, XLogP of 36.85, 124 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-acetyloxy-3-hydroxypropyl] octadec-9-enoate;(2-acetyloxy-3-hydroxypropyl) octadec-9-enoate;(2-decanoyloxy-3-hydroxypropyl) decanoate;[(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] icosa-5,8,11,14-tetraenoate;[(2S)-3-hydroxy-2-octanoyloxypropyl] octanoate;(3-hydroxy-2-octanoyloxypropyl) octanoate is sourced from PubChem (CID 159788642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).