(1,3-dihydroxy-3-methylbutyl) (9Z,12Z)-octadeca-9,12-dienoate

C23H42O4 — CID 171477265

IUPAC(1,3-dihydroxy-3-methylbutyl) (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(O)CC(C)(C)O
InChIInChI=1S/C23H42O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)27-22(25)20-23(2,3)26/h8-9,11-12,22,25-26H,4-7,10,13-20H2,1-3H3/b9-8-,12-11-
InChIKeyYSLMPGBHPQARNG-MURFETPASA-N
MW382.59 g/mol
LogP5.82
Rot. Bonds17

About (1,3-dihydroxy-3-methylbutyl) (9Z,12Z)-octadeca-9,12-dienoate

(1,3-dihydroxy-3-methylbutyl) (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 171477265) has the molecular formula C23H42O4 and a molecular weight of 382.59 g/mol. Its IUPAC name is (1,3-dihydroxy-3-methylbutyl) (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name(1,3-dihydroxy-3-methylbutyl) (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID171477265
Molecular FormulaC23H42O4
Molecular Weight382.59 g/mol
Exact Mass382.31
IUPAC Name(1,3-dihydroxy-3-methylbutyl) (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(O)CC(C)(C)O
InChIInChI=1S/C23H42O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)27-22(25)20-23(2,3)26/h8-9,11-12,22,25-26H,4-7,10,13-20H2,1-3H3/b9-8-,12-11-
InChIKeyYSLMPGBHPQARNG-MURFETPASA-N
XLogP5.82
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1,3-dihydroxy-3-methylbutyl) (9Z,12Z)-octadeca-9,12-dienoate with MolForge

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Related Compounds

1,6-dihydroxyhexyl (9Z,12Z)-octadeca-9,12-dienoate
CID 140562104
1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 141440294
1-hydroxyhexyl (Z)-octadec-9-enoate
CID 88844535
(2-hydroxy-3-octadeca-9,12-dienoyloxypropyl) octadecanoate
CID 54244514
(2-hydroxy-3-icosa-8,11,14-trienoyloxypropyl) icosa-8,11,14-trienoate
CID 139669773
[(2R)-2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
CID 131801912
(3-hexadecanoyloxy-2-hydroxypropyl) octadeca-9,12-dienoate
CID 118797232
(1,2-dihydroxy-4-oxohenicosa-12,15-dien-3-yl) octadec-9-enoate
CID 54491099
[(2R)-2-hydroxy-3-tetradecanoyloxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 131801703
decan-2-yl (9Z,12Z)-octadeca-9,12-dienoate
CID 174941829
octanoyl (9Z,12Z)-octadeca-9,12-dieneperoxoate
CID 141106196
1,3-dihydroxypropan-2-yl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
CID 11646044

Frequently Asked Questions

What is the IUPAC name of (1,3-dihydroxy-3-methylbutyl) (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of (1,3-dihydroxy-3-methylbutyl) (9Z,12Z)-octadeca-9,12-dienoate (CID 171477265) is (1,3-dihydroxy-3-methylbutyl) (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for (1,3-dihydroxy-3-methylbutyl) (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for (1,3-dihydroxy-3-methylbutyl) (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(O)CC(C)(C)O.
What is the InChIKey of (1,3-dihydroxy-3-methylbutyl) (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is YSLMPGBHPQARNG-MURFETPASA-N. The full InChI is InChI=1S/C23H42O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)27-22(25)20-23(2,3)26/h8-9,11-12,22,25-26H,4-7,10,13-20H2,1-3H3/b9-8-,12-11-.
What are the key properties of (1,3-dihydroxy-3-methylbutyl) (9Z,12Z)-octadeca-9,12-dienoate?
(1,3-dihydroxy-3-methylbutyl) (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 382.59 g/mol, XLogP of 5.82, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dihydroxy-3-methylbutyl) (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 171477265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).