2-(3,5-dimethylcyclohexylidene)acetic acid

C10H16O2 — CID 64753598

IUPAC2-(3,5-dimethylcyclohexylidene)acetic acid
SMILESCC1CC(=CC(=O)O)CC(C)C1
InChIInChI=1S/C10H16O2/c1-7-3-8(2)5-9(4-7)6-10(11)12/h6-8H,3-5H2,1-2H3,(H,11,12)
InChIKeyZQPBVBBBXWHLAP-UHFFFAOYSA-N
MW168.24 g/mol
LogP2.45
Rot. Bonds1

About 2-(3,5-dimethylcyclohexylidene)acetic acid

2-(3,5-dimethylcyclohexylidene)acetic acid (PubChem CID 64753598) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 2-(3,5-dimethylcyclohexylidene)acetic acid.

Molecular Properties

Compound Name2-(3,5-dimethylcyclohexylidene)acetic acid
PubChem CID64753598
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name2-(3,5-dimethylcyclohexylidene)acetic acid
SMILESCC1CC(=CC(=O)O)CC(C)C1
InChIInChI=1S/C10H16O2/c1-7-3-8(2)5-9(4-7)6-10(11)12/h6-8H,3-5H2,1-2H3,(H,11,12)
InChIKeyZQPBVBBBXWHLAP-UHFFFAOYSA-N
XLogP2.45
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 ≤ 52.45
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 2-(3,5-dimethylcyclohexylidene)acetic acid?
The IUPAC name of 2-(3,5-dimethylcyclohexylidene)acetic acid (CID 64753598) is 2-(3,5-dimethylcyclohexylidene)acetic acid.
What is the SMILES notation for 2-(3,5-dimethylcyclohexylidene)acetic acid?
The canonical SMILES for 2-(3,5-dimethylcyclohexylidene)acetic acid is CC1CC(=CC(=O)O)CC(C)C1.
What is the InChIKey of 2-(3,5-dimethylcyclohexylidene)acetic acid?
The InChIKey is ZQPBVBBBXWHLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-7-3-8(2)5-9(4-7)6-10(11)12/h6-8H,3-5H2,1-2H3,(H,11,12).
What are the key properties of 2-(3,5-dimethylcyclohexylidene)acetic acid?
2-(3,5-dimethylcyclohexylidene)acetic acid has a molecular weight of 168.24 g/mol, XLogP of 2.45, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylcyclohexylidene)acetic acid is sourced from PubChem (CID 64753598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).