(2E)-2-(3-methylcyclohexylidene)acetic acid

C9H14O2 — CID 12956868

IUPAC(2E)-2-(3-methylcyclohexylidene)acetic acid
SMILESCC1CCC/C(=C\C(=O)O)C1
InChIInChI=1S/C9H14O2/c1-7-3-2-4-8(5-7)6-9(10)11/h6-7H,2-5H2,1H3,(H,10,11)/b8-6+
InChIKeyIGLIYAKRFKGXHU-SOFGYWHQSA-N
MW154.21 g/mol
LogP2.21
Rot. Bonds1

About (2E)-2-(3-methylcyclohexylidene)acetic acid

(2E)-2-(3-methylcyclohexylidene)acetic acid (PubChem CID 12956868) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is (2E)-2-(3-methylcyclohexylidene)acetic acid.

Molecular Properties

Compound Name(2E)-2-(3-methylcyclohexylidene)acetic acid
PubChem CID12956868
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name(2E)-2-(3-methylcyclohexylidene)acetic acid
SMILESCC1CCC/C(=C\C(=O)O)C1
InChIInChI=1S/C9H14O2/c1-7-3-2-4-8(5-7)6-9(10)11/h6-7H,2-5H2,1H3,(H,10,11)/b8-6+
InChIKeyIGLIYAKRFKGXHU-SOFGYWHQSA-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(3-methylcyclohexylidene)acetic acid?
The IUPAC name of (2E)-2-(3-methylcyclohexylidene)acetic acid (CID 12956868) is (2E)-2-(3-methylcyclohexylidene)acetic acid.
What is the SMILES notation for (2E)-2-(3-methylcyclohexylidene)acetic acid?
The canonical SMILES for (2E)-2-(3-methylcyclohexylidene)acetic acid is CC1CCC/C(=C\C(=O)O)C1.
What is the InChIKey of (2E)-2-(3-methylcyclohexylidene)acetic acid?
The InChIKey is IGLIYAKRFKGXHU-SOFGYWHQSA-N. The full InChI is InChI=1S/C9H14O2/c1-7-3-2-4-8(5-7)6-9(10)11/h6-7H,2-5H2,1H3,(H,10,11)/b8-6+.
What are the key properties of (2E)-2-(3-methylcyclohexylidene)acetic acid?
(2E)-2-(3-methylcyclohexylidene)acetic 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 (2E)-2-(3-methylcyclohexylidene)acetic acid is sourced from PubChem (CID 12956868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).