2,3-dihydroxypropyl (Z)-pentadec-9-enoate

C18H34O4 — CID 138299634

IUPAC2,3-dihydroxypropyl (Z)-pentadec-9-enoate
SMILESCCCCC/C=C\CCCCCCCC(=O)OCC(O)CO
InChIInChI=1S/C18H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(21)22-16-17(20)15-19/h6-7,17,19-20H,2-5,8-16H2,1H3/b7-6-
InChIKeyXRWNOCDEVOKWAS-SREVYHEPSA-N
MW314.47 g/mol
LogP3.75
Rot. Bonds15

About 2,3-dihydroxypropyl (Z)-pentadec-9-enoate

2,3-dihydroxypropyl (Z)-pentadec-9-enoate (PubChem CID 138299634) has the molecular formula C18H34O4 and a molecular weight of 314.47 g/mol. Its IUPAC name is 2,3-dihydroxypropyl (Z)-pentadec-9-enoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl (Z)-pentadec-9-enoate
PubChem CID138299634
Molecular FormulaC18H34O4
Molecular Weight314.47 g/mol
Exact Mass314.25
IUPAC Name2,3-dihydroxypropyl (Z)-pentadec-9-enoate
SMILESCCCCC/C=C\CCCCCCCC(=O)OCC(O)CO
InChIInChI=1S/C18H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(21)22-16-17(20)15-19/h6-7,17,19-20H,2-5,8-16H2,1H3/b7-6-
InChIKeyXRWNOCDEVOKWAS-SREVYHEPSA-N
XLogP3.75
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 53.75
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

[(2S)-2,3-dihydroxypropyl] (Z)-octadec-11-enoate
CID 53480977
[(2R)-2,3-dihydroxypropyl] octadec-9-enoate
CID 54294271
2,3-dihydroxypropyl (Z)-octadec-9-enoate;phosphane
CID 174809478
[(2R)-2,3-dihydroxypropyl] (Z)-tetradec-9-enoate
CID 53301866
[(2R)-2,3-dihydroxypropyl] octadeca-9,12-dienoate
CID 162909302
[(2S)-2,3-dihydroxypropyl] (5E,9E)-hexacosa-5,9-dienoate
CID 134733630
2,3-dihydroxypropyl (Z)-octadec-9-enoate;hexadecane-1,2-diol
CID 131713685
2,3-dihydroxypropyl (Z)-octadec-9-enoate;octanoic acid
CID 174110095
2,3-dihydroxypropyl (Z)-octadec-9-enoate;propanoic acid
CID 175263022
[(2R)-3-[(2S)-3-[(2S)-2,3-dihydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl] (Z)-octadec-9-enoate
CID 99937659
2,3-dihydroxypropyl (9Z,11E)-octadeca-9,11-dienoate
CID 23654475
2,3-dihydroxypropyl (E)-docos-13-enoate;(E)-docos-13-enoate
CID 171377182

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl (Z)-pentadec-9-enoate?
The IUPAC name of 2,3-dihydroxypropyl (Z)-pentadec-9-enoate (CID 138299634) is 2,3-dihydroxypropyl (Z)-pentadec-9-enoate.
What is the SMILES notation for 2,3-dihydroxypropyl (Z)-pentadec-9-enoate?
The canonical SMILES for 2,3-dihydroxypropyl (Z)-pentadec-9-enoate is CCCCC/C=C\CCCCCCCC(=O)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl (Z)-pentadec-9-enoate?
The InChIKey is XRWNOCDEVOKWAS-SREVYHEPSA-N. The full InChI is InChI=1S/C18H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(21)22-16-17(20)15-19/h6-7,17,19-20H,2-5,8-16H2,1H3/b7-6-.
What are the key properties of 2,3-dihydroxypropyl (Z)-pentadec-9-enoate?
2,3-dihydroxypropyl (Z)-pentadec-9-enoate has a molecular weight of 314.47 g/mol, XLogP of 3.75, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl (Z)-pentadec-9-enoate is sourced from PubChem (CID 138299634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).