2,3-dihydroxypropyl pentadec-2-enoate

C18H34O4 — CID 154029463

IUPAC2,3-dihydroxypropyl pentadec-2-enoate
SMILESCCCCCCCCCCCCC=CC(=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/h13-14,17,19-20H,2-12,15-16H2,1H3
InChIKeyBRAOHEQGSAITEK-UHFFFAOYSA-N
MW314.47 g/mol
LogP3.75
Rot. Bonds15

About 2,3-dihydroxypropyl pentadec-2-enoate

2,3-dihydroxypropyl pentadec-2-enoate (PubChem CID 154029463) has the molecular formula C18H34O4 and a molecular weight of 314.47 g/mol. Its IUPAC name is 2,3-dihydroxypropyl pentadec-2-enoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl pentadec-2-enoate
PubChem CID154029463
Molecular FormulaC18H34O4
Molecular Weight314.47 g/mol
Exact Mass314.25
IUPAC Name2,3-dihydroxypropyl pentadec-2-enoate
SMILESCCCCCCCCCCCCC=CC(=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/h13-14,17,19-20H,2-12,15-16H2,1H3
InChIKeyBRAOHEQGSAITEK-UHFFFAOYSA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydroxypropyl (Z)-octadec-2-enoate
CID 162719596
2,3-dihydroxypropyl (E)-octadec-2-enoate
CID 14455197
2,3-dihydroxypropyl (E)-heptadec-2-enoate
CID 137478221
[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 pentadec-2-enoate?
The IUPAC name of 2,3-dihydroxypropyl pentadec-2-enoate (CID 154029463) is 2,3-dihydroxypropyl pentadec-2-enoate.
What is the SMILES notation for 2,3-dihydroxypropyl pentadec-2-enoate?
The canonical SMILES for 2,3-dihydroxypropyl pentadec-2-enoate is CCCCCCCCCCCCC=CC(=O)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl pentadec-2-enoate?
The InChIKey is BRAOHEQGSAITEK-UHFFFAOYSA-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/h13-14,17,19-20H,2-12,15-16H2,1H3.
What are the key properties of 2,3-dihydroxypropyl pentadec-2-enoate?
2,3-dihydroxypropyl pentadec-2-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 pentadec-2-enoate is sourced from PubChem (CID 154029463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).