(1,4-dihydroxy-3-oxohenicos-12-en-2-yl) acetate

C23H42O5 — CID 123549302

IUPAC(1,4-dihydroxy-3-oxohenicos-12-en-2-yl) acetate
SMILESCCCCCCCCC=CCCCCCCCC(O)C(=O)C(CO)OC(C)=O
InChIInChI=1S/C23H42O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(26)23(27)22(19-24)28-20(2)25/h10-11,21-22,24,26H,3-9,12-19H2,1-2H3
InChIKeyPMERTEYOBDQKRE-UHFFFAOYSA-N
MW398.58 g/mol
LogP4.88
Rot. Bonds19

About (1,4-dihydroxy-3-oxohenicos-12-en-2-yl) acetate

(1,4-dihydroxy-3-oxohenicos-12-en-2-yl) acetate (PubChem CID 123549302) has the molecular formula C23H42O5 and a molecular weight of 398.58 g/mol. Its IUPAC name is (1,4-dihydroxy-3-oxohenicos-12-en-2-yl) acetate.

Molecular Properties

Compound Name(1,4-dihydroxy-3-oxohenicos-12-en-2-yl) acetate
PubChem CID123549302
Molecular FormulaC23H42O5
Molecular Weight398.58 g/mol
Exact Mass398.30
IUPAC Name(1,4-dihydroxy-3-oxohenicos-12-en-2-yl) acetate
SMILESCCCCCCCCC=CCCCCCCCC(O)C(=O)C(CO)OC(C)=O
InChIInChI=1S/C23H42O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(26)23(27)22(19-24)28-20(2)25/h10-11,21-22,24,26H,3-9,12-19H2,1-2H3
InChIKeyPMERTEYOBDQKRE-UHFFFAOYSA-N
XLogP4.88
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.58
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1,4-dihydroxy-3-oxohenicos-12-en-2-yl) acetate 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

1,2-dihydroxyhenicos-12-en-3-yl acetate
CID 173087659
[(Z,2R)-heptadec-8-en-2-yl] acetate
CID 66573257
(2R,3R,4S)-1,2,3,4,6-pentahydroxytetracos-15-en-5-one
CID 90745019
(2S,5Z,9Z)-2-acetyloxyhexacosa-5,9-dienoic acid
CID 101340359
icos-13-en-10-yl acetate
CID 175361590
[(E)-pentacos-11-en-8-yl] acetate
CID 126648537
[(Z)-1,3-dihydroxy-4-oxohenicos-12-en-2-yl] acetate
CID 87186714
(Z,2R)-2-hydroxytricos-14-enoic acid
CID 162876154
(E)-2-hydroxydocos-13-enoic acid
CID 18923931
(E)-2-hydroxyicos-11-enoic acid
CID 87314905
(Z)-2-hydroxyheptadec-8-enoic acid
CID 139771523
[1-[[(2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]amino]-1-oxooctan-2-yl] acetate
CID 154288709

Frequently Asked Questions

What is the IUPAC name of (1,4-dihydroxy-3-oxohenicos-12-en-2-yl) acetate?
The IUPAC name of (1,4-dihydroxy-3-oxohenicos-12-en-2-yl) acetate (CID 123549302) is (1,4-dihydroxy-3-oxohenicos-12-en-2-yl) acetate.
What is the SMILES notation for (1,4-dihydroxy-3-oxohenicos-12-en-2-yl) acetate?
The canonical SMILES for (1,4-dihydroxy-3-oxohenicos-12-en-2-yl) acetate is CCCCCCCCC=CCCCCCCCC(O)C(=O)C(CO)OC(C)=O.
What is the InChIKey of (1,4-dihydroxy-3-oxohenicos-12-en-2-yl) acetate?
The InChIKey is PMERTEYOBDQKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(26)23(27)22(19-24)28-20(2)25/h10-11,21-22,24,26H,3-9,12-19H2,1-2H3.
What are the key properties of (1,4-dihydroxy-3-oxohenicos-12-en-2-yl) acetate?
(1,4-dihydroxy-3-oxohenicos-12-en-2-yl) acetate has a molecular weight of 398.58 g/mol, XLogP of 4.88, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,4-dihydroxy-3-oxohenicos-12-en-2-yl) acetate is sourced from PubChem (CID 123549302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).