(2S)-2-methyl-2-(4-phenylmethoxybutyl)cyclohexan-1-one

C18H26O2 — CID 102124068

IUPAC(2S)-2-methyl-2-(4-phenylmethoxybutyl)cyclohexan-1-one
SMILESC[C@@]1(CCCCOCc2ccccc2)CCCCC1=O
InChIInChI=1S/C18H26O2/c1-18(12-6-5-11-17(18)19)13-7-8-14-20-15-16-9-3-2-4-10-16/h2-4,9-10H,5-8,11-15H2,1H3/t18-/m0/s1
InChIKeyYCKBIQIRGQOSNR-SFHVURJKSA-N
MW274.40 g/mol
LogP4.52
Rot. Bonds7

About (2S)-2-methyl-2-(4-phenylmethoxybutyl)cyclohexan-1-one

(2S)-2-methyl-2-(4-phenylmethoxybutyl)cyclohexan-1-one (PubChem CID 102124068) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is (2S)-2-methyl-2-(4-phenylmethoxybutyl)cyclohexan-1-one.

Molecular Properties

Compound Name(2S)-2-methyl-2-(4-phenylmethoxybutyl)cyclohexan-1-one
PubChem CID102124068
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name(2S)-2-methyl-2-(4-phenylmethoxybutyl)cyclohexan-1-one
SMILESC[C@@]1(CCCCOCc2ccccc2)CCCCC1=O
InChIInChI=1S/C18H26O2/c1-18(12-6-5-11-17(18)19)13-7-8-14-20-15-16-9-3-2-4-10-16/h2-4,9-10H,5-8,11-15H2,1H3/t18-/m0/s1
InChIKeyYCKBIQIRGQOSNR-SFHVURJKSA-N
XLogP4.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-2-methyl-2-(4-phenylmethoxybutyl)cyclohexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-2-(4-phenylmethoxybutyl)cyclohexan-1-one?
The IUPAC name of (2S)-2-methyl-2-(4-phenylmethoxybutyl)cyclohexan-1-one (CID 102124068) is (2S)-2-methyl-2-(4-phenylmethoxybutyl)cyclohexan-1-one.
What is the SMILES notation for (2S)-2-methyl-2-(4-phenylmethoxybutyl)cyclohexan-1-one?
The canonical SMILES for (2S)-2-methyl-2-(4-phenylmethoxybutyl)cyclohexan-1-one is C[C@@]1(CCCCOCc2ccccc2)CCCCC1=O.
What is the InChIKey of (2S)-2-methyl-2-(4-phenylmethoxybutyl)cyclohexan-1-one?
The InChIKey is YCKBIQIRGQOSNR-SFHVURJKSA-N. The full InChI is InChI=1S/C18H26O2/c1-18(12-6-5-11-17(18)19)13-7-8-14-20-15-16-9-3-2-4-10-16/h2-4,9-10H,5-8,11-15H2,1H3/t18-/m0/s1.
What are the key properties of (2S)-2-methyl-2-(4-phenylmethoxybutyl)cyclohexan-1-one?
(2S)-2-methyl-2-(4-phenylmethoxybutyl)cyclohexan-1-one has a molecular weight of 274.40 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-2-(4-phenylmethoxybutyl)cyclohexan-1-one is sourced from PubChem (CID 102124068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).