2,3-dihydroxypropyl (9Z,12Z)-hexadeca-9,12-dienoate

C19H34O4 — CID 138276528

IUPAC2,3-dihydroxypropyl (9Z,12Z)-hexadeca-9,12-dienoate
SMILESCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(O)CO
InChIInChI=1S/C19H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h4-5,7-8,18,20-21H,2-3,6,9-17H2,1H3/b5-4-,8-7-
InChIKeyUYILNCYYYVUPEC-UTOQUPLUSA-N
MW326.48 g/mol
LogP3.92
Rot. Bonds15

About 2,3-dihydroxypropyl (9Z,12Z)-hexadeca-9,12-dienoate

2,3-dihydroxypropyl (9Z,12Z)-hexadeca-9,12-dienoate (PubChem CID 138276528) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is 2,3-dihydroxypropyl (9Z,12Z)-hexadeca-9,12-dienoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl (9Z,12Z)-hexadeca-9,12-dienoate
PubChem CID138276528
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Name2,3-dihydroxypropyl (9Z,12Z)-hexadeca-9,12-dienoate
SMILESCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(O)CO
InChIInChI=1S/C19H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h4-5,7-8,18,20-21H,2-3,6,9-17H2,1H3/b5-4-,8-7-
InChIKeyUYILNCYYYVUPEC-UTOQUPLUSA-N
XLogP3.92
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 53.92
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

[(2R)-2,3-dihydroxypropyl] octadeca-9,12-dienoate
CID 162909302
2,3-dihydroxypropyl (9Z,12Z)-heptadeca-9,12-dienoate
CID 138225175
[(2R)-2,3-dihydroxypropyl] (6Z,11Z,14Z)-icosa-6,11,14-trienoate
CID 95049181
[(2S)-2,3-dihydroxypropyl] (Z)-octadec-11-enoate
CID 53480977
[(2R)-2,3-dihydroxypropyl] (Z)-tetradec-9-enoate
CID 53301866
[(2R)-2,3-dihydroxypropyl] octadec-9-enoate
CID 54294271
2,3-dihydroxypropyl (Z)-pentadec-9-enoate
CID 138299634
2,3-dihydroxypropyl hexadecanoate;bis((9Z,12Z)-octadeca-9,12-dienoic acid)
CID 175768862
2,3-dihydroxypropyl (Z)-octadec-9-enoate;(9Z,12Z)-octadeca-9,12-dienoic acid
CID 87873638
2,3-dihydroxypropyl (Z)-octadec-9-enoate;phosphane
CID 174809478
1,3-dihydroxypropan-2-yl (9Z,12Z)-octadeca-9,12-dienoate;2,3-dihydroxypropyl (9Z,12Z)-octadeca-9,12-dienoate
CID 171042175
[(2S)-2,3-dihydroxypropyl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate
CID 134734696

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl (9Z,12Z)-hexadeca-9,12-dienoate?
The IUPAC name of 2,3-dihydroxypropyl (9Z,12Z)-hexadeca-9,12-dienoate (CID 138276528) is 2,3-dihydroxypropyl (9Z,12Z)-hexadeca-9,12-dienoate.
What is the SMILES notation for 2,3-dihydroxypropyl (9Z,12Z)-hexadeca-9,12-dienoate?
The canonical SMILES for 2,3-dihydroxypropyl (9Z,12Z)-hexadeca-9,12-dienoate is CCC/C=C\C/C=C\CCCCCCCC(=O)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl (9Z,12Z)-hexadeca-9,12-dienoate?
The InChIKey is UYILNCYYYVUPEC-UTOQUPLUSA-N. The full InChI is InChI=1S/C19H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h4-5,7-8,18,20-21H,2-3,6,9-17H2,1H3/b5-4-,8-7-.
What are the key properties of 2,3-dihydroxypropyl (9Z,12Z)-hexadeca-9,12-dienoate?
2,3-dihydroxypropyl (9Z,12Z)-hexadeca-9,12-dienoate has a molecular weight of 326.48 g/mol, XLogP of 3.92, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl (9Z,12Z)-hexadeca-9,12-dienoate is sourced from PubChem (CID 138276528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).