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'}

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Related Compounds

Libertalide B
CID 139589847
Ethyl 3-ethenyl-2-hydroxy-1,2-dimethylcyclohexane-1-carboxylate
CID 13717348
2-[(1S,2R,6S)-2-ethenyl-6-hydroxy-2,6-dimethylcyclohexyl]acetic acid
CID 13030452
2-[(1S,2S,6S)-2-ethenyl-6-hydroxy-2,6-dimethylcyclohexyl]acetic acid
CID 13030453
2-Ethenyl-1-methylcyclohexane-1-carboxylic acid
CID 54242958
tert-butyl 2-[(1R,2S,6R)-2-ethenyl-1-hydroxy-2,6-dimethylcyclohexyl]acetate
CID 132043097
tert-butyl 2-[(1R,2S,6R)-1-acetyloxy-2-ethenyl-2,6-dimethylcyclohexyl]acetate
CID 132043100
tert-butyl 2-[(1R,2R,6R)-2-ethenyl-1-hydroxy-2,6-dimethylcyclohexyl]acetate
CID 132043102
2-(1-Hydroxy-1-cyclohexyl)-10-undecenoic acid
CID 13072547
3-But-3-enyl-3-methylcyclohexane-1-carboxylic acid
CID 15600958
2-(2-Hydroxy-3-methyl-2-butyl)-10-undecenoic acid
CID 129675604
1-[(1S,2R)-3-ethenyl-2-hydroxy-1,2-dimethylcyclohexyl]ethanone
CID 134930772

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).