3,5-dimethyl-1-prop-2-enylcyclohexane-1-carboxylic acid

C12H20O2 — CID 165442273

IUPAC3,5-dimethyl-1-prop-2-enylcyclohexane-1-carboxylic acid
SMILESC=CCC1(C(=O)O)CC(C)CC(C)C1
InChIInChI=1S/C12H20O2/c1-4-5-12(11(13)14)7-9(2)6-10(3)8-12/h4,9-10H,1,5-8H2,2-3H3,(H,13,14)
InChIKeyWEXFBHAKNXEXKM-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.09
Rot. Bonds3

About 3,5-dimethyl-1-prop-2-enylcyclohexane-1-carboxylic acid

3,5-dimethyl-1-prop-2-enylcyclohexane-1-carboxylic acid (PubChem CID 165442273) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 3,5-dimethyl-1-prop-2-enylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3,5-dimethyl-1-prop-2-enylcyclohexane-1-carboxylic acid
PubChem CID165442273
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name3,5-dimethyl-1-prop-2-enylcyclohexane-1-carboxylic acid
SMILESC=CCC1(C(=O)O)CC(C)CC(C)C1
InChIInChI=1S/C12H20O2/c1-4-5-12(11(13)14)7-9(2)6-10(3)8-12/h4,9-10H,1,5-8H2,2-3H3,(H,13,14)
InChIKeyWEXFBHAKNXEXKM-UHFFFAOYSA-N
XLogP3.09
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-prop-2-enylcyclohexane-1-carboxylic acid?
The IUPAC name of 3,5-dimethyl-1-prop-2-enylcyclohexane-1-carboxylic acid (CID 165442273) is 3,5-dimethyl-1-prop-2-enylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 3,5-dimethyl-1-prop-2-enylcyclohexane-1-carboxylic acid?
The canonical SMILES for 3,5-dimethyl-1-prop-2-enylcyclohexane-1-carboxylic acid is C=CCC1(C(=O)O)CC(C)CC(C)C1.
What is the InChIKey of 3,5-dimethyl-1-prop-2-enylcyclohexane-1-carboxylic acid?
The InChIKey is WEXFBHAKNXEXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-4-5-12(11(13)14)7-9(2)6-10(3)8-12/h4,9-10H,1,5-8H2,2-3H3,(H,13,14).
What are the key properties of 3,5-dimethyl-1-prop-2-enylcyclohexane-1-carboxylic acid?
3,5-dimethyl-1-prop-2-enylcyclohexane-1-carboxylic acid has a molecular weight of 196.29 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-prop-2-enylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 165442273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).