(3R)-4,4-dimethyl-3-(4-phenylmethoxybutyl)cyclohexan-1-one

C19H28O2 — CID 57336725

IUPAC(3R)-4,4-dimethyl-3-(4-phenylmethoxybutyl)cyclohexan-1-one
SMILESCC1(C)CCC(=O)C[C@H]1CCCCOCc1ccccc1
InChIInChI=1S/C19H28O2/c1-19(2)12-11-18(20)14-17(19)10-6-7-13-21-15-16-8-4-3-5-9-16/h3-5,8-9,17H,6-7,10-15H2,1-2H3/t17-/m1/s1
InChIKeyFBEGGEDITKBAAI-QGZVFWFLSA-N
MW288.43 g/mol
LogP4.77
Rot. Bonds7

About (3R)-4,4-dimethyl-3-(4-phenylmethoxybutyl)cyclohexan-1-one

(3R)-4,4-dimethyl-3-(4-phenylmethoxybutyl)cyclohexan-1-one (PubChem CID 57336725) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is (3R)-4,4-dimethyl-3-(4-phenylmethoxybutyl)cyclohexan-1-one.

Molecular Properties

Compound Name(3R)-4,4-dimethyl-3-(4-phenylmethoxybutyl)cyclohexan-1-one
PubChem CID57336725
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name(3R)-4,4-dimethyl-3-(4-phenylmethoxybutyl)cyclohexan-1-one
SMILESCC1(C)CCC(=O)C[C@H]1CCCCOCc1ccccc1
InChIInChI=1S/C19H28O2/c1-19(2)12-11-18(20)14-17(19)10-6-7-13-21-15-16-8-4-3-5-9-16/h3-5,8-9,17H,6-7,10-15H2,1-2H3/t17-/m1/s1
InChIKeyFBEGGEDITKBAAI-QGZVFWFLSA-N
XLogP4.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-4,4-dimethyl-3-(4-phenylmethoxybutyl)cyclohexan-1-one?
The IUPAC name of (3R)-4,4-dimethyl-3-(4-phenylmethoxybutyl)cyclohexan-1-one (CID 57336725) is (3R)-4,4-dimethyl-3-(4-phenylmethoxybutyl)cyclohexan-1-one.
What is the SMILES notation for (3R)-4,4-dimethyl-3-(4-phenylmethoxybutyl)cyclohexan-1-one?
The canonical SMILES for (3R)-4,4-dimethyl-3-(4-phenylmethoxybutyl)cyclohexan-1-one is CC1(C)CCC(=O)C[C@H]1CCCCOCc1ccccc1.
What is the InChIKey of (3R)-4,4-dimethyl-3-(4-phenylmethoxybutyl)cyclohexan-1-one?
The InChIKey is FBEGGEDITKBAAI-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H28O2/c1-19(2)12-11-18(20)14-17(19)10-6-7-13-21-15-16-8-4-3-5-9-16/h3-5,8-9,17H,6-7,10-15H2,1-2H3/t17-/m1/s1.
What are the key properties of (3R)-4,4-dimethyl-3-(4-phenylmethoxybutyl)cyclohexan-1-one?
(3R)-4,4-dimethyl-3-(4-phenylmethoxybutyl)cyclohexan-1-one has a molecular weight of 288.43 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4,4-dimethyl-3-(4-phenylmethoxybutyl)cyclohexan-1-one is sourced from PubChem (CID 57336725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).