3-ethyl-2-hydroxy-2-pentyl-1-prop-2-enylcyclohexane-1-carboxylic acid

C17H30O3 — CID 70450222

IUPAC3-ethyl-2-hydroxy-2-pentyl-1-prop-2-enylcyclohexane-1-carboxylic acid
SMILESC=CCC1(C(=O)O)CCCC(CC)C1(O)CCCCC
InChIInChI=1S/C17H30O3/c1-4-7-8-13-17(20)14(6-3)10-9-12-16(17,11-5-2)15(18)19/h5,14,20H,2,4,6-13H2,1,3H3,(H,18,19)
InChIKeySGNLCQHURGEVFW-UHFFFAOYSA-N
MW282.42 g/mol
LogP4.16
Rot. Bonds8

About 3-ethyl-2-hydroxy-2-pentyl-1-prop-2-enylcyclohexane-1-carboxylic acid

3-ethyl-2-hydroxy-2-pentyl-1-prop-2-enylcyclohexane-1-carboxylic acid (PubChem CID 70450222) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is 3-ethyl-2-hydroxy-2-pentyl-1-prop-2-enylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-2-hydroxy-2-pentyl-1-prop-2-enylcyclohexane-1-carboxylic acid
PubChem CID70450222
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Name3-ethyl-2-hydroxy-2-pentyl-1-prop-2-enylcyclohexane-1-carboxylic acid
SMILESC=CCC1(C(=O)O)CCCC(CC)C1(O)CCCCC
InChIInChI=1S/C17H30O3/c1-4-7-8-13-17(20)14(6-3)10-9-12-16(17,11-5-2)15(18)19/h5,14,20H,2,4,6-13H2,1,3H3,(H,18,19)
InChIKeySGNLCQHURGEVFW-UHFFFAOYSA-N
XLogP4.16
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-ethyl-2-hydroxy-2-pentyl-1-prop-2-enylcyclohexane-1-carboxylic 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 3-ethyl-2-hydroxy-2-pentyl-1-prop-2-enylcyclohexane-1-carboxylic acid?
The IUPAC name of 3-ethyl-2-hydroxy-2-pentyl-1-prop-2-enylcyclohexane-1-carboxylic acid (CID 70450222) is 3-ethyl-2-hydroxy-2-pentyl-1-prop-2-enylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-ethyl-2-hydroxy-2-pentyl-1-prop-2-enylcyclohexane-1-carboxylic acid?
The canonical SMILES for 3-ethyl-2-hydroxy-2-pentyl-1-prop-2-enylcyclohexane-1-carboxylic acid is C=CCC1(C(=O)O)CCCC(CC)C1(O)CCCCC.
What is the InChIKey of 3-ethyl-2-hydroxy-2-pentyl-1-prop-2-enylcyclohexane-1-carboxylic acid?
The InChIKey is SGNLCQHURGEVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O3/c1-4-7-8-13-17(20)14(6-3)10-9-12-16(17,11-5-2)15(18)19/h5,14,20H,2,4,6-13H2,1,3H3,(H,18,19).
What are the key properties of 3-ethyl-2-hydroxy-2-pentyl-1-prop-2-enylcyclohexane-1-carboxylic acid?
3-ethyl-2-hydroxy-2-pentyl-1-prop-2-enylcyclohexane-1-carboxylic acid has a molecular weight of 282.42 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-hydroxy-2-pentyl-1-prop-2-enylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 70450222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).