(1,5-dihydroxy-3-methylpentyl) (9Z,12Z)-octadeca-9,12-dienoate

C24H44O4 — CID 140562102

IUPAC(1,5-dihydroxy-3-methylpentyl) (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(O)CC(C)CCO
InChIInChI=1S/C24H44O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)28-24(27)21-22(2)19-20-25/h7-8,10-11,22,24-25,27H,3-6,9,12-21H2,1-2H3/b8-7-,11-10-
InChIKeyMNUIHYNGNWMLKN-NQLNTKRDSA-N
MW396.61 g/mol
LogP6.07
Rot. Bonds19

About (1,5-dihydroxy-3-methylpentyl) (9Z,12Z)-octadeca-9,12-dienoate

(1,5-dihydroxy-3-methylpentyl) (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 140562102) has the molecular formula C24H44O4 and a molecular weight of 396.61 g/mol. Its IUPAC name is (1,5-dihydroxy-3-methylpentyl) (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name(1,5-dihydroxy-3-methylpentyl) (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID140562102
Molecular FormulaC24H44O4
Molecular Weight396.61 g/mol
Exact Mass396.32
IUPAC Name(1,5-dihydroxy-3-methylpentyl) (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(O)CC(C)CCO
InChIInChI=1S/C24H44O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)28-24(27)21-22(2)19-20-25/h7-8,10-11,22,24-25,27H,3-6,9,12-21H2,1-2H3/b8-7-,11-10-
InChIKeyMNUIHYNGNWMLKN-NQLNTKRDSA-N
XLogP6.07
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.61
LogP ≤ 56.07
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'}

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Frequently Asked Questions

What is the IUPAC name of (1,5-dihydroxy-3-methylpentyl) (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of (1,5-dihydroxy-3-methylpentyl) (9Z,12Z)-octadeca-9,12-dienoate (CID 140562102) is (1,5-dihydroxy-3-methylpentyl) (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for (1,5-dihydroxy-3-methylpentyl) (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for (1,5-dihydroxy-3-methylpentyl) (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(O)CC(C)CCO.
What is the InChIKey of (1,5-dihydroxy-3-methylpentyl) (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is MNUIHYNGNWMLKN-NQLNTKRDSA-N. The full InChI is InChI=1S/C24H44O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)28-24(27)21-22(2)19-20-25/h7-8,10-11,22,24-25,27H,3-6,9,12-21H2,1-2H3/b8-7-,11-10-.
What are the key properties of (1,5-dihydroxy-3-methylpentyl) (9Z,12Z)-octadeca-9,12-dienoate?
(1,5-dihydroxy-3-methylpentyl) (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 396.61 g/mol, XLogP of 6.07, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,5-dihydroxy-3-methylpentyl) (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 140562102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).