4-methylcycloheptene-1-carboxylic acid

C9H14O2 — CID 174263843

IUPAC4-methylcycloheptene-1-carboxylic acid
SMILESCC1CC=C(C(=O)O)CCC1
InChIInChI=1S/C9H14O2/c1-7-3-2-4-8(6-5-7)9(10)11/h6-7H,2-5H2,1H3,(H,10,11)
InChIKeyWXQIPHFZUPAHSZ-UHFFFAOYSA-N
MW154.21 g/mol
LogP2.21
Rot. Bonds1

About 4-methylcycloheptene-1-carboxylic acid

4-methylcycloheptene-1-carboxylic acid (PubChem CID 174263843) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 4-methylcycloheptene-1-carboxylic acid.

Molecular Properties

Compound Name4-methylcycloheptene-1-carboxylic acid
PubChem CID174263843
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name4-methylcycloheptene-1-carboxylic acid
SMILESCC1CC=C(C(=O)O)CCC1
InChIInChI=1S/C9H14O2/c1-7-3-2-4-8(6-5-7)9(10)11/h6-7H,2-5H2,1H3,(H,10,11)
InChIKeyWXQIPHFZUPAHSZ-UHFFFAOYSA-N
XLogP2.21
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 ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-methylcycloheptene-1-carboxylic acid?
The IUPAC name of 4-methylcycloheptene-1-carboxylic acid (CID 174263843) is 4-methylcycloheptene-1-carboxylic acid.
What is the SMILES notation for 4-methylcycloheptene-1-carboxylic acid?
The canonical SMILES for 4-methylcycloheptene-1-carboxylic acid is CC1CC=C(C(=O)O)CCC1.
What is the InChIKey of 4-methylcycloheptene-1-carboxylic acid?
The InChIKey is WXQIPHFZUPAHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-7-3-2-4-8(6-5-7)9(10)11/h6-7H,2-5H2,1H3,(H,10,11).
What are the key properties of 4-methylcycloheptene-1-carboxylic acid?
4-methylcycloheptene-1-carboxylic acid has a molecular weight of 154.21 g/mol, XLogP of 2.21, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylcycloheptene-1-carboxylic acid is sourced from PubChem (CID 174263843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).