3-methyl-5-methylidenecyclohexane-1-carboxylic acid

C9H14O2 — CID 123924101

IUPAC3-methyl-5-methylidenecyclohexane-1-carboxylic acid
SMILESC=C1CC(C)CC(C(=O)O)C1
InChIInChI=1S/C9H14O2/c1-6-3-7(2)5-8(4-6)9(10)11/h7-8H,1,3-5H2,2H3,(H,10,11)
InChIKeyVIVYVNXOYOFQTC-UHFFFAOYSA-N
MW154.21 g/mol
LogP2.06
Rot. Bonds1

About 3-methyl-5-methylidenecyclohexane-1-carboxylic acid

3-methyl-5-methylidenecyclohexane-1-carboxylic acid (PubChem CID 123924101) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 3-methyl-5-methylidenecyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-methylidenecyclohexane-1-carboxylic acid
PubChem CID123924101
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name3-methyl-5-methylidenecyclohexane-1-carboxylic acid
SMILESC=C1CC(C)CC(C(=O)O)C1
InChIInChI=1S/C9H14O2/c1-6-3-7(2)5-8(4-6)9(10)11/h7-8H,1,3-5H2,2H3,(H,10,11)
InChIKeyVIVYVNXOYOFQTC-UHFFFAOYSA-N
XLogP2.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 52.06
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-methyl-5-methylidenecyclohexane-1-carboxylic acid?
The IUPAC name of 3-methyl-5-methylidenecyclohexane-1-carboxylic acid (CID 123924101) is 3-methyl-5-methylidenecyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-methyl-5-methylidenecyclohexane-1-carboxylic acid?
The canonical SMILES for 3-methyl-5-methylidenecyclohexane-1-carboxylic acid is C=C1CC(C)CC(C(=O)O)C1.
What is the InChIKey of 3-methyl-5-methylidenecyclohexane-1-carboxylic acid?
The InChIKey is VIVYVNXOYOFQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-6-3-7(2)5-8(4-6)9(10)11/h7-8H,1,3-5H2,2H3,(H,10,11).
What are the key properties of 3-methyl-5-methylidenecyclohexane-1-carboxylic acid?
3-methyl-5-methylidenecyclohexane-1-carboxylic acid has a molecular weight of 154.21 g/mol, XLogP of 2.06, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-methylidenecyclohexane-1-carboxylic acid is sourced from PubChem (CID 123924101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).