5-hydroxy-2,2-bis(prop-1-enyl)heptanoic acid

C13H22O3 — CID 54184574

IUPAC5-hydroxy-2,2-bis(prop-1-enyl)heptanoic acid
SMILESCC=CC(C=CC)(CCC(O)CC)C(=O)O
InChIInChI=1S/C13H22O3/c1-4-8-13(9-5-2,12(15)16)10-7-11(14)6-3/h4-5,8-9,11,14H,6-7,10H2,1-3H3,(H,15,16)
InChIKeyPEESUJTZYIBBAO-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.76
Rot. Bonds7

About 5-hydroxy-2,2-bis(prop-1-enyl)heptanoic acid

5-hydroxy-2,2-bis(prop-1-enyl)heptanoic acid (PubChem CID 54184574) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 5-hydroxy-2,2-bis(prop-1-enyl)heptanoic acid.

Molecular Properties

Compound Name5-hydroxy-2,2-bis(prop-1-enyl)heptanoic acid
PubChem CID54184574
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name5-hydroxy-2,2-bis(prop-1-enyl)heptanoic acid
SMILESCC=CC(C=CC)(CCC(O)CC)C(=O)O
InChIInChI=1S/C13H22O3/c1-4-8-13(9-5-2,12(15)16)10-7-11(14)6-3/h4-5,8-9,11,14H,6-7,10H2,1-3H3,(H,15,16)
InChIKeyPEESUJTZYIBBAO-UHFFFAOYSA-N
XLogP2.76
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-hydroxy-2,2-bis(prop-1-enyl)heptanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2,2-bis(prop-1-enyl)heptanoic acid?
The IUPAC name of 5-hydroxy-2,2-bis(prop-1-enyl)heptanoic acid (CID 54184574) is 5-hydroxy-2,2-bis(prop-1-enyl)heptanoic acid.
What is the SMILES notation for 5-hydroxy-2,2-bis(prop-1-enyl)heptanoic acid?
The canonical SMILES for 5-hydroxy-2,2-bis(prop-1-enyl)heptanoic acid is CC=CC(C=CC)(CCC(O)CC)C(=O)O.
What is the InChIKey of 5-hydroxy-2,2-bis(prop-1-enyl)heptanoic acid?
The InChIKey is PEESUJTZYIBBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-4-8-13(9-5-2,12(15)16)10-7-11(14)6-3/h4-5,8-9,11,14H,6-7,10H2,1-3H3,(H,15,16).
What are the key properties of 5-hydroxy-2,2-bis(prop-1-enyl)heptanoic acid?
5-hydroxy-2,2-bis(prop-1-enyl)heptanoic acid has a molecular weight of 226.32 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2,2-bis(prop-1-enyl)heptanoic acid is sourced from PubChem (CID 54184574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).