(2E)-2-(3,3-dimethylcyclohexylidene)acetic acid

C10H16O2 — CID 6428755

IUPAC(2E)-2-(3,3-dimethylcyclohexylidene)acetic acid
SMILESCC1(C)CCC/C(=C\C(=O)O)C1
InChIInChI=1S/C10H16O2/c1-10(2)5-3-4-8(7-10)6-9(11)12/h6H,3-5,7H2,1-2H3,(H,11,12)/b8-6+
InChIKeyLKJIOHQBVGRPCO-SOFGYWHQSA-N
MW168.24 g/mol
LogP2.60
Rot. Bonds1

About (2E)-2-(3,3-dimethylcyclohexylidene)acetic acid

(2E)-2-(3,3-dimethylcyclohexylidene)acetic acid (PubChem CID 6428755) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (2E)-2-(3,3-dimethylcyclohexylidene)acetic acid.

Molecular Properties

Compound Name(2E)-2-(3,3-dimethylcyclohexylidene)acetic acid
PubChem CID6428755
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(2E)-2-(3,3-dimethylcyclohexylidene)acetic acid
SMILESCC1(C)CCC/C(=C\C(=O)O)C1
InChIInChI=1S/C10H16O2/c1-10(2)5-3-4-8(7-10)6-9(11)12/h6H,3-5,7H2,1-2H3,(H,11,12)/b8-6+
InChIKeyLKJIOHQBVGRPCO-SOFGYWHQSA-N
XLogP2.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.60
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-(3,3-dimethylcyclohexylidene)acetic acid?
The IUPAC name of (2E)-2-(3,3-dimethylcyclohexylidene)acetic acid (CID 6428755) is (2E)-2-(3,3-dimethylcyclohexylidene)acetic acid.
What is the SMILES notation for (2E)-2-(3,3-dimethylcyclohexylidene)acetic acid?
The canonical SMILES for (2E)-2-(3,3-dimethylcyclohexylidene)acetic acid is CC1(C)CCC/C(=C\C(=O)O)C1.
What is the InChIKey of (2E)-2-(3,3-dimethylcyclohexylidene)acetic acid?
The InChIKey is LKJIOHQBVGRPCO-SOFGYWHQSA-N. The full InChI is InChI=1S/C10H16O2/c1-10(2)5-3-4-8(7-10)6-9(11)12/h6H,3-5,7H2,1-2H3,(H,11,12)/b8-6+.
What are the key properties of (2E)-2-(3,3-dimethylcyclohexylidene)acetic acid?
(2E)-2-(3,3-dimethylcyclohexylidene)acetic acid has a molecular weight of 168.24 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(3,3-dimethylcyclohexylidene)acetic acid is sourced from PubChem (CID 6428755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).