[3-hydroxy-2-(1-hydroxy-3-octadecoxypropan-2-yl)oxypropyl] (Z)-octadec-9-enoate

C42H82O6 — CID 87961876

IUPAC[3-hydroxy-2-(1-hydroxy-3-octadecoxypropan-2-yl)oxypropyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(CO)OC(CO)COCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H82O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-46-38-40(36-43)48-41(37-44)39-47-42(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,40-41,43-44H,3-17,19,21-39H2,1-2H3/b20-18-
InChIKeyVBWDBRBTDQNFMK-ZZEZOPTASA-N
MW683.11 g/mol
LogP11.58
Rot. Bonds40

About [3-hydroxy-2-(1-hydroxy-3-octadecoxypropan-2-yl)oxypropyl] (Z)-octadec-9-enoate

[3-hydroxy-2-(1-hydroxy-3-octadecoxypropan-2-yl)oxypropyl] (Z)-octadec-9-enoate (PubChem CID 87961876) has the molecular formula C42H82O6 and a molecular weight of 683.11 g/mol. Its IUPAC name is [3-hydroxy-2-(1-hydroxy-3-octadecoxypropan-2-yl)oxypropyl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[3-hydroxy-2-(1-hydroxy-3-octadecoxypropan-2-yl)oxypropyl] (Z)-octadec-9-enoate
PubChem CID87961876
Molecular FormulaC42H82O6
Molecular Weight683.11 g/mol
Exact Mass682.61
IUPAC Name[3-hydroxy-2-(1-hydroxy-3-octadecoxypropan-2-yl)oxypropyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(CO)OC(CO)COCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H82O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-46-38-40(36-43)48-41(37-44)39-47-42(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,40-41,43-44H,3-17,19,21-39H2,1-2H3/b20-18-
InChIKeyVBWDBRBTDQNFMK-ZZEZOPTASA-N
XLogP11.58
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds40
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.11
LogP ≤ 511.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

[(2R)-3-octadecoxy-2-pentadecanoyloxypropyl] (Z)-octadec-9-enoate
CID 131760534
[(2R)-2-[(Z)-docos-13-enoyl]oxy-3-octadecoxypropyl] (Z)-docos-13-enoate
CID 131762358
[(2R)-1-[(Z)-hexadec-9-enoyl]oxy-3-octadecoxypropan-2-yl] (Z)-octadec-11-enoate
CID 131759454
[3-[(Z)-hexadec-9-enoxy]-2-icosanoyloxypropyl] (Z)-docos-13-enoate
CID 164509297
[(2R)-1-[(Z)-icos-11-enoyl]oxy-3-octadecoxypropan-2-yl] docosanoate
CID 131761161
[(2R)-2-hexadecanoyloxy-3-octadecoxypropyl] (Z)-octadec-11-enoate
CID 131759938
[(2R)-2-[(Z)-octadec-11-enoyl]oxy-3-octadecoxypropyl] octadecanoate
CID 131755956
[(2R)-2-[(Z)-octadec-11-enoyl]oxy-3-octadecoxypropyl] (Z)-docos-13-enoate
CID 131762300
[(2R)-3-[(E)-octadec-9-enoxy]-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 102242321
[(2S)-1-hydroxy-3-[(Z)-pentadec-9-enoyl]oxypropan-2-yl] (Z)-octadec-9-enoate
CID 56936372
[(2S)-2-[(E)-hexadec-9-enoyl]oxy-3-hydroxypropyl] pentacosanoate
CID 134764864
[1-hydroxy-3-[(Z)-pentadec-9-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate
CID 138314894

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-(1-hydroxy-3-octadecoxypropan-2-yl)oxypropyl] (Z)-octadec-9-enoate?
The IUPAC name of [3-hydroxy-2-(1-hydroxy-3-octadecoxypropan-2-yl)oxypropyl] (Z)-octadec-9-enoate (CID 87961876) is [3-hydroxy-2-(1-hydroxy-3-octadecoxypropan-2-yl)oxypropyl] (Z)-octadec-9-enoate.
What is the SMILES notation for [3-hydroxy-2-(1-hydroxy-3-octadecoxypropan-2-yl)oxypropyl] (Z)-octadec-9-enoate?
The canonical SMILES for [3-hydroxy-2-(1-hydroxy-3-octadecoxypropan-2-yl)oxypropyl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCC(CO)OC(CO)COCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [3-hydroxy-2-(1-hydroxy-3-octadecoxypropan-2-yl)oxypropyl] (Z)-octadec-9-enoate?
The InChIKey is VBWDBRBTDQNFMK-ZZEZOPTASA-N. The full InChI is InChI=1S/C42H82O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-46-38-40(36-43)48-41(37-44)39-47-42(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,40-41,43-44H,3-17,19,21-39H2,1-2H3/b20-18-.
What are the key properties of [3-hydroxy-2-(1-hydroxy-3-octadecoxypropan-2-yl)oxypropyl] (Z)-octadec-9-enoate?
[3-hydroxy-2-(1-hydroxy-3-octadecoxypropan-2-yl)oxypropyl] (Z)-octadec-9-enoate has a molecular weight of 683.11 g/mol, XLogP of 11.58, 40 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-(1-hydroxy-3-octadecoxypropan-2-yl)oxypropyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 87961876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).