4-methyl-3-(4-phenylmethoxybutyl)cyclohexan-1-one

C18H26O2 — CID 123315734

IUPAC4-methyl-3-(4-phenylmethoxybutyl)cyclohexan-1-one
SMILESCC1CCC(=O)CC1CCCCOCc1ccccc1
InChIInChI=1S/C18H26O2/c1-15-10-11-18(19)13-17(15)9-5-6-12-20-14-16-7-3-2-4-8-16/h2-4,7-8,15,17H,5-6,9-14H2,1H3
InChIKeyGFSZDMUFRFLPCM-UHFFFAOYSA-N
MW274.40 g/mol
LogP4.38
Rot. Bonds7

About 4-methyl-3-(4-phenylmethoxybutyl)cyclohexan-1-one

4-methyl-3-(4-phenylmethoxybutyl)cyclohexan-1-one (PubChem CID 123315734) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is 4-methyl-3-(4-phenylmethoxybutyl)cyclohexan-1-one.

Molecular Properties

Compound Name4-methyl-3-(4-phenylmethoxybutyl)cyclohexan-1-one
PubChem CID123315734
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name4-methyl-3-(4-phenylmethoxybutyl)cyclohexan-1-one
SMILESCC1CCC(=O)CC1CCCCOCc1ccccc1
InChIInChI=1S/C18H26O2/c1-15-10-11-18(19)13-17(15)9-5-6-12-20-14-16-7-3-2-4-8-16/h2-4,7-8,15,17H,5-6,9-14H2,1H3
InChIKeyGFSZDMUFRFLPCM-UHFFFAOYSA-N
XLogP4.38
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 ≤ 54.38
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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Related Compounds

(5R,6S)-5-methyl-6-(3-phenylmethoxypropyl)piperidin-2-one
CID 10923310
(3aR,4S,5S,6aS)-4-hydroxy-5-(5-phenylmethoxypentyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 22858624
trans-(1R,2R)-2-(3-phenylmethoxypropyl)cyclopropane-1-carbaldehyde
CID 135039485
2-[(1R)-2-methylcyclopropyl]ethoxymethylbenzene
CID 158778090
(4R)-4-(2-phenylmethoxyethyl)cyclohex-2-en-1-one
CID 132584785
(4S)-4-(10-phenylmethoxydecyl)-1,3-dioxolan-2-one
CID 101081018
5-[2-(5-phenylmethoxypentoxy)ethoxy]pentoxymethylbenzene
CID 135358353
(2S)-2-methyl-2-(4-phenylmethoxybutyl)cyclohexan-1-one
CID 102124068
(2S,3S)-5-ethoxy-3-methyl-2-(6-phenylmethoxyhexyl)oxolane
CID 101462232
2-(3-phenylmethoxypropyl)-2,3-dihydropyran-4-one
CID 11075746
tert-butyl 2-(4-phenylmethoxybutoxy)acetate
CID 176906340
3-(3-phenylmethoxypropyl)oxolan-2-one
CID 177135266

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(4-phenylmethoxybutyl)cyclohexan-1-one?
The IUPAC name of 4-methyl-3-(4-phenylmethoxybutyl)cyclohexan-1-one (CID 123315734) is 4-methyl-3-(4-phenylmethoxybutyl)cyclohexan-1-one.
What is the SMILES notation for 4-methyl-3-(4-phenylmethoxybutyl)cyclohexan-1-one?
The canonical SMILES for 4-methyl-3-(4-phenylmethoxybutyl)cyclohexan-1-one is CC1CCC(=O)CC1CCCCOCc1ccccc1.
What is the InChIKey of 4-methyl-3-(4-phenylmethoxybutyl)cyclohexan-1-one?
The InChIKey is GFSZDMUFRFLPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O2/c1-15-10-11-18(19)13-17(15)9-5-6-12-20-14-16-7-3-2-4-8-16/h2-4,7-8,15,17H,5-6,9-14H2,1H3.
What are the key properties of 4-methyl-3-(4-phenylmethoxybutyl)cyclohexan-1-one?
4-methyl-3-(4-phenylmethoxybutyl)cyclohexan-1-one has a molecular weight of 274.40 g/mol, XLogP of 4.38, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(4-phenylmethoxybutyl)cyclohexan-1-one is sourced from PubChem (CID 123315734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).