(3R)-3-(2-cyclohex-3-en-1-ylethyl)-4,4-dimethylcyclohexan-1-one

C16H26O — CID 57336737

IUPAC(3R)-3-(2-cyclohex-3-en-1-ylethyl)-4,4-dimethylcyclohexan-1-one
SMILESCC1(C)CCC(=O)C[C@H]1CCC1CC=CCC1
InChIInChI=1S/C16H26O/c1-16(2)11-10-15(17)12-14(16)9-8-13-6-4-3-5-7-13/h3-4,13-14H,5-12H2,1-2H3/t13?,14-/m1/s1
InChIKeyIJDNXRVWVFSMGX-ARLHGKGLSA-N
MW234.38 g/mol
LogP4.52
Rot. Bonds3

About (3R)-3-(2-cyclohex-3-en-1-ylethyl)-4,4-dimethylcyclohexan-1-one

(3R)-3-(2-cyclohex-3-en-1-ylethyl)-4,4-dimethylcyclohexan-1-one (PubChem CID 57336737) has the molecular formula C16H26O and a molecular weight of 234.38 g/mol. Its IUPAC name is (3R)-3-(2-cyclohex-3-en-1-ylethyl)-4,4-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name(3R)-3-(2-cyclohex-3-en-1-ylethyl)-4,4-dimethylcyclohexan-1-one
PubChem CID57336737
Molecular FormulaC16H26O
Molecular Weight234.38 g/mol
Exact Mass234.20
IUPAC Name(3R)-3-(2-cyclohex-3-en-1-ylethyl)-4,4-dimethylcyclohexan-1-one
SMILESCC1(C)CCC(=O)C[C@H]1CCC1CC=CCC1
InChIInChI=1S/C16H26O/c1-16(2)11-10-15(17)12-14(16)9-8-13-6-4-3-5-7-13/h3-4,13-14H,5-12H2,1-2H3/t13?,14-/m1/s1
InChIKeyIJDNXRVWVFSMGX-ARLHGKGLSA-N
XLogP4.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.38
LogP ≤ 54.52
H-Bond Donors ≤ 50
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 (3R)-3-(2-cyclohex-3-en-1-ylethyl)-4,4-dimethylcyclohexan-1-one?
The IUPAC name of (3R)-3-(2-cyclohex-3-en-1-ylethyl)-4,4-dimethylcyclohexan-1-one (CID 57336737) is (3R)-3-(2-cyclohex-3-en-1-ylethyl)-4,4-dimethylcyclohexan-1-one.
What is the SMILES notation for (3R)-3-(2-cyclohex-3-en-1-ylethyl)-4,4-dimethylcyclohexan-1-one?
The canonical SMILES for (3R)-3-(2-cyclohex-3-en-1-ylethyl)-4,4-dimethylcyclohexan-1-one is CC1(C)CCC(=O)C[C@H]1CCC1CC=CCC1.
What is the InChIKey of (3R)-3-(2-cyclohex-3-en-1-ylethyl)-4,4-dimethylcyclohexan-1-one?
The InChIKey is IJDNXRVWVFSMGX-ARLHGKGLSA-N. The full InChI is InChI=1S/C16H26O/c1-16(2)11-10-15(17)12-14(16)9-8-13-6-4-3-5-7-13/h3-4,13-14H,5-12H2,1-2H3/t13?,14-/m1/s1.
What are the key properties of (3R)-3-(2-cyclohex-3-en-1-ylethyl)-4,4-dimethylcyclohexan-1-one?
(3R)-3-(2-cyclohex-3-en-1-ylethyl)-4,4-dimethylcyclohexan-1-one has a molecular weight of 234.38 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2-cyclohex-3-en-1-ylethyl)-4,4-dimethylcyclohexan-1-one is sourced from PubChem (CID 57336737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).