[(2S)-3-hydroxy-2-pentadecanoyloxypropyl] icosa-11,14-dienoate

C38H70O5 — CID 163016599

IUPAC[(2S)-3-hydroxy-2-pentadecanoyloxypropyl] icosa-11,14-dienoate
SMILESCCCCCC=CCC=CCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCC
InChIInChI=1S/C38H70O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-24-26-28-30-32-37(40)42-35-36(34-39)43-38(41)33-31-29-27-25-22-16-14-12-10-8-6-4-2/h11,13,17-18,36,39H,3-10,12,14-16,19-35H2,1-2H3/t36-/m0/s1
InChIKeyHDCDNPHAUKTJQG-BHVANESWSA-N
MW606.97 g/mol
LogP11.12
Rot. Bonds33

About [(2S)-3-hydroxy-2-pentadecanoyloxypropyl] icosa-11,14-dienoate

[(2S)-3-hydroxy-2-pentadecanoyloxypropyl] icosa-11,14-dienoate (PubChem CID 163016599) has the molecular formula C38H70O5 and a molecular weight of 606.97 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-pentadecanoyloxypropyl] icosa-11,14-dienoate.

Molecular Properties

Compound Name[(2S)-3-hydroxy-2-pentadecanoyloxypropyl] icosa-11,14-dienoate
PubChem CID163016599
Molecular FormulaC38H70O5
Molecular Weight606.97 g/mol
Exact Mass606.52
IUPAC Name[(2S)-3-hydroxy-2-pentadecanoyloxypropyl] icosa-11,14-dienoate
SMILESCCCCCC=CCC=CCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCC
InChIInChI=1S/C38H70O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-24-26-28-30-32-37(40)42-35-36(34-39)43-38(41)33-31-29-27-25-22-16-14-12-10-8-6-4-2/h11,13,17-18,36,39H,3-10,12,14-16,19-35H2,1-2H3/t36-/m0/s1
InChIKeyHDCDNPHAUKTJQG-BHVANESWSA-N
XLogP11.12
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds33
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.97
LogP ≤ 511.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-docos-13-enoate
CID 53478390
(1-hydroxy-3-tridecanoyloxypropan-2-yl) (9Z,12Z)-nonadeca-9,12-dienoate
CID 138211378
(1-dodecanoyloxy-3-hydroxypropan-2-yl) (10Z,13Z,16Z)-docosa-10,13,16-trienoate
CID 138212469
(1-hydroxy-3-nonadecanoyloxypropan-2-yl) (10Z,13Z,16Z)-docosa-10,13,16-trienoate
CID 138132206
[(2S)-3-hydroxy-2-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxypropyl] (13E,16E)-docosa-13,16-dienoate
CID 134776609
[(2S)-1-hydroxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropan-2-yl] tetracosanoate
CID 134724935
(1-hydroxy-3-pentadecanoyloxypropan-2-yl) (16Z,19Z,22Z)-triaconta-16,19,22-trienoate
CID 164504879
[(2S)-3-hydroxy-2-octadec-11-enoyloxypropyl] docosa-7,10,13,16-tetraenoate
CID 162810939
[(2S)-3-hydroxy-2-octadeca-6,9,12-trienoyloxypropyl] docosa-13,16-dienoate
CID 163078626
[(2S)-3-hydroxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] (E)-octadec-11-enoate
CID 134751030
[(2S)-2-hexadecanoyloxy-3-hydroxypropyl] (11Z,14Z)-icosa-11,14-dienoate
CID 53478222
[(2S)-1-hydroxy-3-octadeca-6,9,12-trienoyloxypropan-2-yl] docosa-7,10,13,16-tetraenoate
CID 162999472

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-hydroxy-2-pentadecanoyloxypropyl] icosa-11,14-dienoate?
The IUPAC name of [(2S)-3-hydroxy-2-pentadecanoyloxypropyl] icosa-11,14-dienoate (CID 163016599) is [(2S)-3-hydroxy-2-pentadecanoyloxypropyl] icosa-11,14-dienoate.
What is the SMILES notation for [(2S)-3-hydroxy-2-pentadecanoyloxypropyl] icosa-11,14-dienoate?
The canonical SMILES for [(2S)-3-hydroxy-2-pentadecanoyloxypropyl] icosa-11,14-dienoate is CCCCCC=CCC=CCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCC.
What is the InChIKey of [(2S)-3-hydroxy-2-pentadecanoyloxypropyl] icosa-11,14-dienoate?
The InChIKey is HDCDNPHAUKTJQG-BHVANESWSA-N. The full InChI is InChI=1S/C38H70O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-24-26-28-30-32-37(40)42-35-36(34-39)43-38(41)33-31-29-27-25-22-16-14-12-10-8-6-4-2/h11,13,17-18,36,39H,3-10,12,14-16,19-35H2,1-2H3/t36-/m0/s1.
What are the key properties of [(2S)-3-hydroxy-2-pentadecanoyloxypropyl] icosa-11,14-dienoate?
[(2S)-3-hydroxy-2-pentadecanoyloxypropyl] icosa-11,14-dienoate has a molecular weight of 606.97 g/mol, XLogP of 11.12, 33 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-hydroxy-2-pentadecanoyloxypropyl] icosa-11,14-dienoate is sourced from PubChem (CID 163016599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).