pentyl 2-hydroxy-2-prop-2-enylpent-4-enoate

C13H22O3 — CID 140527213

IUPACpentyl 2-hydroxy-2-prop-2-enylpent-4-enoate
SMILESC=CCC(O)(CC=C)C(=O)OCCCCC
InChIInChI=1S/C13H22O3/c1-4-7-8-11-16-12(14)13(15,9-5-2)10-6-3/h5-6,15H,2-4,7-11H2,1H3
InChIKeyCYJZAVUPUBEALY-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.60
Rot. Bonds9

About pentyl 2-hydroxy-2-prop-2-enylpent-4-enoate

pentyl 2-hydroxy-2-prop-2-enylpent-4-enoate (PubChem CID 140527213) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is pentyl 2-hydroxy-2-prop-2-enylpent-4-enoate.

Molecular Properties

Compound Namepentyl 2-hydroxy-2-prop-2-enylpent-4-enoate
PubChem CID140527213
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Namepentyl 2-hydroxy-2-prop-2-enylpent-4-enoate
SMILESC=CCC(O)(CC=C)C(=O)OCCCCC
InChIInChI=1S/C13H22O3/c1-4-7-8-11-16-12(14)13(15,9-5-2)10-6-3/h5-6,15H,2-4,7-11H2,1H3
InChIKeyCYJZAVUPUBEALY-UHFFFAOYSA-N
XLogP2.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.60
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'}

Analyze pentyl 2-hydroxy-2-prop-2-enylpent-4-enoate 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

Ethyl 2-hydroxy-2-methylpent-4-enoate
CID 10909832
Prop-2-EN-1-YL 2-(3-methylbutoxy)acetate
CID 21862973
Methyl 2-hydroxy-2-methylpent-4-enoate
CID 24978338
methyl (2S)-2-hydroxy-2-methylpent-4-enoate
CID 121266457
Ethyl 2-hydroxy-2-(trifluoromethyl)pent-4-enoate
CID 141205294
3-Methylbutyl 2-fluoro-2-hydroxypent-4-enoate
CID 174703814
1,6-Heptadiene-4-carboxylic acid, 4-hydroxy-, ethyl ester
CID 549745
ethyl (2S,3S)-2-hydroxy-2,3-dimethylpent-4-enoate
CID 10975951
Propan-2-yl 2-ethenyl-2-hydroxy-4-methylpent-4-enoate
CID 11127238
Methyl 3-ethenyl-2-hydroxy-2-methylpent-4-enoate
CID 134907128
propan-2-yl (2S,3R)-2-hydroxy-3-methylpent-4-enoate
CID 134916290
propan-2-yl (2R,3S)-2-hydroxy-3-methylpent-4-enoate
CID 134916416

Frequently Asked Questions

What is the IUPAC name of pentyl 2-hydroxy-2-prop-2-enylpent-4-enoate?
The IUPAC name of pentyl 2-hydroxy-2-prop-2-enylpent-4-enoate (CID 140527213) is pentyl 2-hydroxy-2-prop-2-enylpent-4-enoate.
What is the SMILES notation for pentyl 2-hydroxy-2-prop-2-enylpent-4-enoate?
The canonical SMILES for pentyl 2-hydroxy-2-prop-2-enylpent-4-enoate is C=CCC(O)(CC=C)C(=O)OCCCCC.
What is the InChIKey of pentyl 2-hydroxy-2-prop-2-enylpent-4-enoate?
The InChIKey is CYJZAVUPUBEALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-4-7-8-11-16-12(14)13(15,9-5-2)10-6-3/h5-6,15H,2-4,7-11H2,1H3.
What are the key properties of pentyl 2-hydroxy-2-prop-2-enylpent-4-enoate?
pentyl 2-hydroxy-2-prop-2-enylpent-4-enoate has a molecular weight of 226.32 g/mol, XLogP of 2.60, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-hydroxy-2-prop-2-enylpent-4-enoate is sourced from PubChem (CID 140527213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).