4-hydroxy-3-icos-11-enyl-5-methyloxolan-2-one

C25H46O3 — CID 162903303

IUPAC4-hydroxy-3-icos-11-enyl-5-methyloxolan-2-one
SMILESCCCCCCCCC=CCCCCCCCCCCC1C(=O)OC(C)C1O
InChIInChI=1S/C25H46O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-24(26)22(2)28-25(23)27/h10-11,22-24,26H,3-9,12-21H2,1-2H3
InChIKeyDWKBAFICBMRIQB-UHFFFAOYSA-N
MW394.64 g/mol
LogP7.12
Rot. Bonds18

About 4-hydroxy-3-icos-11-enyl-5-methyloxolan-2-one

4-hydroxy-3-icos-11-enyl-5-methyloxolan-2-one (PubChem CID 162903303) has the molecular formula C25H46O3 and a molecular weight of 394.64 g/mol. Its IUPAC name is 4-hydroxy-3-icos-11-enyl-5-methyloxolan-2-one.

Molecular Properties

Compound Name4-hydroxy-3-icos-11-enyl-5-methyloxolan-2-one
PubChem CID162903303
Molecular FormulaC25H46O3
Molecular Weight394.64 g/mol
Exact Mass394.34
IUPAC Name4-hydroxy-3-icos-11-enyl-5-methyloxolan-2-one
SMILESCCCCCCCCC=CCCCCCCCCCCC1C(=O)OC(C)C1O
InChIInChI=1S/C25H46O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-24(26)22(2)28-25(23)27/h10-11,22-24,26H,3-9,12-21H2,1-2H3
InChIKeyDWKBAFICBMRIQB-UHFFFAOYSA-N
XLogP7.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.64
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(2R,12Z,15Z)-1-(Acetyloxy)-2-hydroxy-12,15-heneicosadien-4-one
CID 6443027
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(2s,3r,4r)-3-Hydroxy-4-methyl-2-(eicos-11'-yn-19'-enyl)butanolide
CID 6712596
Octyldodecyl Ricinoleate
CID 87962722
Octadec-9-enoic acid 2-hydroxymethyl-5-oxo-tetrahydro-furan-2-ylmethyl ester
CID 10645267
2,3-Dihydroxypropyl 13-[(1R)-cyclopent-2-en-1-yl]tridecanoate
CID 46937340
AL072
CID 9895805
Isopersin
CID 44584048
1-Acetyloxy-2-hydroxy-12,15-heneicosadien-4-one
CID 5283266
[2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl (E)-octadec-9-enoate
CID 44338782
9,10-Dihydrooropheolide
CID 46879782
2,3-Dihydroxypropyl 9-[(1R)-cyclopent-2-en-1-yl]nonanoate
CID 46214744

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-icos-11-enyl-5-methyloxolan-2-one?
The IUPAC name of 4-hydroxy-3-icos-11-enyl-5-methyloxolan-2-one (CID 162903303) is 4-hydroxy-3-icos-11-enyl-5-methyloxolan-2-one.
What is the SMILES notation for 4-hydroxy-3-icos-11-enyl-5-methyloxolan-2-one?
The canonical SMILES for 4-hydroxy-3-icos-11-enyl-5-methyloxolan-2-one is CCCCCCCCC=CCCCCCCCCCCC1C(=O)OC(C)C1O.
What is the InChIKey of 4-hydroxy-3-icos-11-enyl-5-methyloxolan-2-one?
The InChIKey is DWKBAFICBMRIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-24(26)22(2)28-25(23)27/h10-11,22-24,26H,3-9,12-21H2,1-2H3.
What are the key properties of 4-hydroxy-3-icos-11-enyl-5-methyloxolan-2-one?
4-hydroxy-3-icos-11-enyl-5-methyloxolan-2-one has a molecular weight of 394.64 g/mol, XLogP of 7.12, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-icos-11-enyl-5-methyloxolan-2-one is sourced from PubChem (CID 162903303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).