2,3-dihydroxypropyl (Z)-octadec-9-enoate;(9Z,12Z)-octadeca-9,12-dienoic acid

C39H72O6 — CID 87873638

IUPAC2,3-dihydroxypropyl (Z)-octadec-9-enoate;(9Z,12Z)-octadeca-9,12-dienoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)CO
InChIInChI=1S/C21H40O4.C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10,20,22-23H,2-8,11-19H2,1H3;6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b10-9-;7-6-,10-9-
InChIKeyJVBQIVPIOLGAKY-BFIYWSAOSA-N
MW637.00 g/mol
LogP10.80
Rot. Bonds32

About 2,3-dihydroxypropyl (Z)-octadec-9-enoate;(9Z,12Z)-octadeca-9,12-dienoic acid

2,3-dihydroxypropyl (Z)-octadec-9-enoate;(9Z,12Z)-octadeca-9,12-dienoic acid (PubChem CID 87873638) has the molecular formula C39H72O6 and a molecular weight of 637.00 g/mol. Its IUPAC name is 2,3-dihydroxypropyl (Z)-octadec-9-enoate;(9Z,12Z)-octadeca-9,12-dienoic acid.

Molecular Properties

Compound Name2,3-dihydroxypropyl (Z)-octadec-9-enoate;(9Z,12Z)-octadeca-9,12-dienoic acid
PubChem CID87873638
Molecular FormulaC39H72O6
Molecular Weight637.00 g/mol
Exact Mass636.53
IUPAC Name2,3-dihydroxypropyl (Z)-octadec-9-enoate;(9Z,12Z)-octadeca-9,12-dienoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)CO
InChIInChI=1S/C21H40O4.C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10,20,22-23H,2-8,11-19H2,1H3;6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b10-9-;7-6-,10-9-
InChIKeyJVBQIVPIOLGAKY-BFIYWSAOSA-N
XLogP10.80
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds32
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.00
LogP ≤ 510.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2,3-dihydroxypropyl hexadecanoate;bis((9Z,12Z)-octadeca-9,12-dienoic acid)
CID 175768862
2,3-dihydroxypropyl (Z)-octadec-9-enoate;octanoic acid
CID 174110095
[(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
2,3-dihydroxypropyl (Z)-octadec-9-enoate;propanoic acid
CID 175263022
[(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 (9Z,12Z)-hexadeca-9,12-dienoate
CID 138276528
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

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl (Z)-octadec-9-enoate;(9Z,12Z)-octadeca-9,12-dienoic acid?
The IUPAC name of 2,3-dihydroxypropyl (Z)-octadec-9-enoate;(9Z,12Z)-octadeca-9,12-dienoic acid (CID 87873638) is 2,3-dihydroxypropyl (Z)-octadec-9-enoate;(9Z,12Z)-octadeca-9,12-dienoic acid.
What is the SMILES notation for 2,3-dihydroxypropyl (Z)-octadec-9-enoate;(9Z,12Z)-octadeca-9,12-dienoic acid?
The canonical SMILES for 2,3-dihydroxypropyl (Z)-octadec-9-enoate;(9Z,12Z)-octadeca-9,12-dienoic acid is CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl (Z)-octadec-9-enoate;(9Z,12Z)-octadeca-9,12-dienoic acid?
The InChIKey is JVBQIVPIOLGAKY-BFIYWSAOSA-N. The full InChI is InChI=1S/C21H40O4.C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10,20,22-23H,2-8,11-19H2,1H3;6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b10-9-;7-6-,10-9-.
What are the key properties of 2,3-dihydroxypropyl (Z)-octadec-9-enoate;(9Z,12Z)-octadeca-9,12-dienoic acid?
2,3-dihydroxypropyl (Z)-octadec-9-enoate;(9Z,12Z)-octadeca-9,12-dienoic acid has a molecular weight of 637.00 g/mol, XLogP of 10.80, 32 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl (Z)-octadec-9-enoate;(9Z,12Z)-octadeca-9,12-dienoic acid is sourced from PubChem (CID 87873638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).