2,3-dihydroxypropyl octadecanoate;(2E,4E)-hexa-2,4-dien-1-ol

C27H52O5 — CID 174586354

IUPAC2,3-dihydroxypropyl octadecanoate;(2E,4E)-hexa-2,4-dien-1-ol
SMILESC/C=C/C=C/CO.CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO
InChIInChI=1S/C21H42O4.C6H10O/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/h20,22-23H,2-19H2,1H3;2-5,7H,6H2,1H3/b;3-2+,5-4+
InChIKeyYQVDDKCNVIHGMH-PLKIVWSFSA-N
MW456.71 g/mol
LogP6.26
Rot. Bonds21

About 2,3-dihydroxypropyl octadecanoate;(2E,4E)-hexa-2,4-dien-1-ol

2,3-dihydroxypropyl octadecanoate;(2E,4E)-hexa-2,4-dien-1-ol (PubChem CID 174586354) has the molecular formula C27H52O5 and a molecular weight of 456.71 g/mol. Its IUPAC name is 2,3-dihydroxypropyl octadecanoate;(2E,4E)-hexa-2,4-dien-1-ol.

Molecular Properties

Compound Name2,3-dihydroxypropyl octadecanoate;(2E,4E)-hexa-2,4-dien-1-ol
PubChem CID174586354
Molecular FormulaC27H52O5
Molecular Weight456.71 g/mol
Exact Mass456.38
IUPAC Name2,3-dihydroxypropyl octadecanoate;(2E,4E)-hexa-2,4-dien-1-ol
SMILESC/C=C/C=C/CO.CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO
InChIInChI=1S/C21H42O4.C6H10O/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/h20,22-23H,2-19H2,1H3;2-5,7H,6H2,1H3/b;3-2+,5-4+
InChIKeyYQVDDKCNVIHGMH-PLKIVWSFSA-N
XLogP6.26
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.71
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2,3-dihydroxypropyl octadecanoate;(2E,4E)-hexa-2,4-dien-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3-dihydroxypropyl (9Z,11E)-octadeca-9,11-dienoate
CID 23654475
2,3-dihydroxypropyl tetracosanoate
CID 14542801
2,3-dihydroxypropyl octadecanoate
CID 159321215
[(2S)-2,3-dihydroxypropyl] nonanoate
CID 70789772
2,3-dihydroxypropyl hexadecanoate;2,3-dihydroxypropyl octadecanoate
CID 24698
2,3-dihydroxypropyl decanoate;prop-1-ene
CID 155355395
2,3-dihydroxypropyl octadecanoate;zinc
CID 87251976
[(2R)-2,3-dihydroxypropyl] octanoate;ethane
CID 71627387
2,3-dihydroxypropyl dodecanoate;ethanol
CID 158629488
2,3-dihydroxypropyl octadecanoate;polane
CID 173093514
2,3-dihydroxypropyl (Z)-pentadec-9-enoate
CID 138299634
[(2S)-2,3-dihydroxypropyl] (Z)-octadec-11-enoate
CID 53480977

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl octadecanoate;(2E,4E)-hexa-2,4-dien-1-ol?
The IUPAC name of 2,3-dihydroxypropyl octadecanoate;(2E,4E)-hexa-2,4-dien-1-ol (CID 174586354) is 2,3-dihydroxypropyl octadecanoate;(2E,4E)-hexa-2,4-dien-1-ol.
What is the SMILES notation for 2,3-dihydroxypropyl octadecanoate;(2E,4E)-hexa-2,4-dien-1-ol?
The canonical SMILES for 2,3-dihydroxypropyl octadecanoate;(2E,4E)-hexa-2,4-dien-1-ol is C/C=C/C=C/CO.CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl octadecanoate;(2E,4E)-hexa-2,4-dien-1-ol?
The InChIKey is YQVDDKCNVIHGMH-PLKIVWSFSA-N. The full InChI is InChI=1S/C21H42O4.C6H10O/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/h20,22-23H,2-19H2,1H3;2-5,7H,6H2,1H3/b;3-2+,5-4+.
What are the key properties of 2,3-dihydroxypropyl octadecanoate;(2E,4E)-hexa-2,4-dien-1-ol?
2,3-dihydroxypropyl octadecanoate;(2E,4E)-hexa-2,4-dien-1-ol has a molecular weight of 456.71 g/mol, XLogP of 6.26, 21 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl octadecanoate;(2E,4E)-hexa-2,4-dien-1-ol is sourced from PubChem (CID 174586354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).