propyl (Z)-2,3-dihydroxyoctadec-9-enoate

C21H40O4 — CID 141431961

IUPACpropyl (Z)-2,3-dihydroxyoctadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCC(O)C(O)C(=O)OCCC
InChIInChI=1S/C21H40O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)20(23)21(24)25-18-4-2/h11-12,19-20,22-23H,3-10,13-18H2,1-2H3/b12-11-
InChIKeyNFPNDDDUKLIWAQ-QXMHVHEDSA-N
MW356.55 g/mol
LogP4.92
Rot. Bonds17

About propyl (Z)-2,3-dihydroxyoctadec-9-enoate

propyl (Z)-2,3-dihydroxyoctadec-9-enoate (PubChem CID 141431961) has the molecular formula C21H40O4 and a molecular weight of 356.55 g/mol. Its IUPAC name is propyl (Z)-2,3-dihydroxyoctadec-9-enoate.

Molecular Properties

Compound Namepropyl (Z)-2,3-dihydroxyoctadec-9-enoate
PubChem CID141431961
Molecular FormulaC21H40O4
Molecular Weight356.55 g/mol
Exact Mass356.29
IUPAC Namepropyl (Z)-2,3-dihydroxyoctadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCC(O)C(O)C(=O)OCCC
InChIInChI=1S/C21H40O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)20(23)21(24)25-18-4-2/h11-12,19-20,22-23H,3-10,13-18H2,1-2H3/b12-11-
InChIKeyNFPNDDDUKLIWAQ-QXMHVHEDSA-N
XLogP4.92
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.55
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

propyl 2,3-dihydroxyoctadecanoate
CID 87250808
ethyl (2R,3S)-2,3-dihydroxydecanoate
CID 11107207
(Z)-octacos-19-ene-10,11-diol
CID 87651448
1-O-methyl 4-O-octadec-9-enyl 2,3-dihydroxybutanedioate
CID 173456836
2,3-dihydroxynonadecanoyl 2,3-dihydroxynonadecanoate
CID 87065698
octyl (Z)-2-dodecyloctadec-9-enoate
CID 154635313
dodecyl (Z)-2-octyloctadec-9-enoate
CID 11192280
methyl (2S,3R)-2,3-dihydroxydodecanoate
CID 11806949
17-aminohexatriacont-27-ene-16,18-diol
CID 123784672
sodium;hydride;1-O-methyl 4-O-[(Z)-octadec-9-enyl] 2,3-dihydroxybutanedioate
CID 173456832
(Z)-2-docosyl-3-hydroxynonatriacont-18-enoic acid
CID 138454181
methyl (9Z,12Z)-2-hydroxyoctadeca-9,12-dienoate
CID 20839371

Frequently Asked Questions

What is the IUPAC name of propyl (Z)-2,3-dihydroxyoctadec-9-enoate?
The IUPAC name of propyl (Z)-2,3-dihydroxyoctadec-9-enoate (CID 141431961) is propyl (Z)-2,3-dihydroxyoctadec-9-enoate.
What is the SMILES notation for propyl (Z)-2,3-dihydroxyoctadec-9-enoate?
The canonical SMILES for propyl (Z)-2,3-dihydroxyoctadec-9-enoate is CCCCCCCC/C=C\CCCCCC(O)C(O)C(=O)OCCC.
What is the InChIKey of propyl (Z)-2,3-dihydroxyoctadec-9-enoate?
The InChIKey is NFPNDDDUKLIWAQ-QXMHVHEDSA-N. The full InChI is InChI=1S/C21H40O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)20(23)21(24)25-18-4-2/h11-12,19-20,22-23H,3-10,13-18H2,1-2H3/b12-11-.
What are the key properties of propyl (Z)-2,3-dihydroxyoctadec-9-enoate?
propyl (Z)-2,3-dihydroxyoctadec-9-enoate has a molecular weight of 356.55 g/mol, XLogP of 4.92, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (Z)-2,3-dihydroxyoctadec-9-enoate is sourced from PubChem (CID 141431961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).