2,3-dihydroxypropyl (E)-heptadec-2-enoate

C20H38O4 — CID 137478221

IUPAC2,3-dihydroxypropyl (E)-heptadec-2-enoate
SMILESCCCCCCCCCCCCCC/C=C/C(=O)OCC(O)CO
InChIInChI=1S/C20H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)24-18-19(22)17-21/h15-16,19,21-22H,2-14,17-18H2,1H3/b16-15+
InChIKeyXLLPWLKCWQIAJP-FOCLMDBBSA-N
MW342.52 g/mol
LogP4.53
Rot. Bonds17

About 2,3-dihydroxypropyl (E)-heptadec-2-enoate

2,3-dihydroxypropyl (E)-heptadec-2-enoate (PubChem CID 137478221) has the molecular formula C20H38O4 and a molecular weight of 342.52 g/mol. Its IUPAC name is 2,3-dihydroxypropyl (E)-heptadec-2-enoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl (E)-heptadec-2-enoate
PubChem CID137478221
Molecular FormulaC20H38O4
Molecular Weight342.52 g/mol
Exact Mass342.28
IUPAC Name2,3-dihydroxypropyl (E)-heptadec-2-enoate
SMILESCCCCCCCCCCCCCC/C=C/C(=O)OCC(O)CO
InChIInChI=1S/C20H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)24-18-19(22)17-21/h15-16,19,21-22H,2-14,17-18H2,1H3/b16-15+
InChIKeyXLLPWLKCWQIAJP-FOCLMDBBSA-N
XLogP4.53
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.52
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydroxypropyl (Z)-octadec-2-enoate
CID 162719596
2,3-dihydroxypropyl pentadec-2-enoate
CID 154029463
2,3-dihydroxypropyl (E)-octadec-2-enoate
CID 14455197
[2-hydroxy-3-[(E)-icos-2-enoyl]oxypropyl] (E)-icos-2-enoate
CID 170896718
2,3-dihydroxypropyl docosa-2,4,6,8,10-pentaenoate
CID 88995666
2,3-dihydroxypropyl (2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoate
CID 87090820
2,3-dihydroxypropyl (E)-6-heptan-4-yltetracos-2-enoate
CID 87090741
(2-hydroxy-3-phosphonooxypropyl) octadeca-2,12-dienoate
CID 173209111
2,3-dihydroxypropyl (Z)-pentadec-9-enoate
CID 138299634
[(2S)-2,3-dihydroxypropyl] (Z)-octadec-11-enoate
CID 53480977
[(2R)-2,3-dihydroxypropyl] octadec-9-enoate
CID 54294271
2,3-dihydroxypropyl 2-hexadec-7-enylicos-11-enoate
CID 90771679

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl (E)-heptadec-2-enoate?
The IUPAC name of 2,3-dihydroxypropyl (E)-heptadec-2-enoate (CID 137478221) is 2,3-dihydroxypropyl (E)-heptadec-2-enoate.
What is the SMILES notation for 2,3-dihydroxypropyl (E)-heptadec-2-enoate?
The canonical SMILES for 2,3-dihydroxypropyl (E)-heptadec-2-enoate is CCCCCCCCCCCCCC/C=C/C(=O)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl (E)-heptadec-2-enoate?
The InChIKey is XLLPWLKCWQIAJP-FOCLMDBBSA-N. The full InChI is InChI=1S/C20H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)24-18-19(22)17-21/h15-16,19,21-22H,2-14,17-18H2,1H3/b16-15+.
What are the key properties of 2,3-dihydroxypropyl (E)-heptadec-2-enoate?
2,3-dihydroxypropyl (E)-heptadec-2-enoate has a molecular weight of 342.52 g/mol, XLogP of 4.53, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl (E)-heptadec-2-enoate is sourced from PubChem (CID 137478221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).