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

C20H36O4 — CID 138225175

IUPAC2,3-dihydroxypropyl (9Z,12Z)-heptadeca-9,12-dienoate
SMILESCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(O)CO
InChIInChI=1S/C20H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)24-18-19(22)17-21/h5-6,8-9,19,21-22H,2-4,7,10-18H2,1H3/b6-5-,9-8-
InChIKeyOBSCAFUULBCARL-AFJQJTPPSA-N
MW340.50 g/mol
LogP4.31
Rot. Bonds16

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

2,3-dihydroxypropyl (9Z,12Z)-heptadeca-9,12-dienoate (PubChem CID 138225175) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is 2,3-dihydroxypropyl (9Z,12Z)-heptadeca-9,12-dienoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl (9Z,12Z)-heptadeca-9,12-dienoate
PubChem CID138225175
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Name2,3-dihydroxypropyl (9Z,12Z)-heptadeca-9,12-dienoate
SMILESCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(O)CO
InChIInChI=1S/C20H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)24-18-19(22)17-21/h5-6,8-9,19,21-22H,2-4,7,10-18H2,1H3/b6-5-,9-8-
InChIKeyOBSCAFUULBCARL-AFJQJTPPSA-N
XLogP4.31
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.50
LogP ≤ 54.31
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
[(2R)-2,3-dihydroxypropyl] (Z)-tetradec-9-enoate
CID 53301866
2,3-dihydroxypropyl (9Z,12Z)-hexadeca-9,12-dienoate
CID 138276528
[(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] 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
[(2S)-2,3-dihydroxypropyl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate
CID 134734696
1,3-dihydroxypropan-2-yl (9Z,12Z)-octadeca-9,12-dienoate;2,3-dihydroxypropyl (9Z,12Z)-octadeca-9,12-dienoate
CID 171042175

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl (9Z,12Z)-heptadeca-9,12-dienoate?
The IUPAC name of 2,3-dihydroxypropyl (9Z,12Z)-heptadeca-9,12-dienoate (CID 138225175) is 2,3-dihydroxypropyl (9Z,12Z)-heptadeca-9,12-dienoate.
What is the SMILES notation for 2,3-dihydroxypropyl (9Z,12Z)-heptadeca-9,12-dienoate?
The canonical SMILES for 2,3-dihydroxypropyl (9Z,12Z)-heptadeca-9,12-dienoate is CCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl (9Z,12Z)-heptadeca-9,12-dienoate?
The InChIKey is OBSCAFUULBCARL-AFJQJTPPSA-N. The full InChI is InChI=1S/C20H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)24-18-19(22)17-21/h5-6,8-9,19,21-22H,2-4,7,10-18H2,1H3/b6-5-,9-8-.
What are the key properties of 2,3-dihydroxypropyl (9Z,12Z)-heptadeca-9,12-dienoate?
2,3-dihydroxypropyl (9Z,12Z)-heptadeca-9,12-dienoate has a molecular weight of 340.50 g/mol, XLogP of 4.31, 16 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)-heptadeca-9,12-dienoate is sourced from PubChem (CID 138225175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).