6-methyl-5-phenyl-1-[[4-(propoxymethyl)phenyl]methoxy]heptan-4-one

C25H34O3 — CID 149167538

IUPAC6-methyl-5-phenyl-1-[[4-(propoxymethyl)phenyl]methoxy]heptan-4-one
SMILESCCCOCc1ccc(COCCCC(=O)C(c2ccccc2)C(C)C)cc1
InChIInChI=1S/C25H34O3/c1-4-16-27-18-21-12-14-22(15-13-21)19-28-17-8-11-24(26)25(20(2)3)23-9-6-5-7-10-23/h5-7,9-10,12-15,20,25H,4,8,11,16-19H2,1-3H3
InChIKeyWYKHZUIDJQVMCX-UHFFFAOYSA-N
MW382.54 g/mol
LogP5.92
Rot. Bonds13

About 6-methyl-5-phenyl-1-[[4-(propoxymethyl)phenyl]methoxy]heptan-4-one

6-methyl-5-phenyl-1-[[4-(propoxymethyl)phenyl]methoxy]heptan-4-one (PubChem CID 149167538) has the molecular formula C25H34O3 and a molecular weight of 382.54 g/mol. Its IUPAC name is 6-methyl-5-phenyl-1-[[4-(propoxymethyl)phenyl]methoxy]heptan-4-one.

Molecular Properties

Compound Name6-methyl-5-phenyl-1-[[4-(propoxymethyl)phenyl]methoxy]heptan-4-one
PubChem CID149167538
Molecular FormulaC25H34O3
Molecular Weight382.54 g/mol
Exact Mass382.25
IUPAC Name6-methyl-5-phenyl-1-[[4-(propoxymethyl)phenyl]methoxy]heptan-4-one
SMILESCCCOCc1ccc(COCCCC(=O)C(c2ccccc2)C(C)C)cc1
InChIInChI=1S/C25H34O3/c1-4-16-27-18-21-12-14-22(15-13-21)19-28-17-8-11-24(26)25(20(2)3)23-9-6-5-7-10-23/h5-7,9-10,12-15,20,25H,4,8,11,16-19H2,1-3H3
InChIKeyWYKHZUIDJQVMCX-UHFFFAOYSA-N
XLogP5.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.54
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5R)-6-methyl-1-[2-[2-[(5S)-6-methyl-4-oxo-5-phenylheptoxy]ethoxy]ethoxy]-5-phenylheptan-4-one
CID 161483364
(2S)-2-(methylamino)-6-phenylmethoxyhexan-3-one
CID 165468105
acetic acid;butoxymethylbenzene
CID 139463153
2-oxo-5-phenylmethoxypentanal
CID 166844444
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethylbenzene
CID 153014245
tert-butyl N-[(2R)-3-oxo-6-phenylmethoxyhexan-2-yl]carbamate
CID 165468645
4-(2-phenylmethoxyethoxy)butanoic acid
CID 155072083
(2S)-3-methyl-N-[5-[[[(2R)-3-methyl-2-phenylbutanoyl]amino]methoxy]pentoxymethyl]-2-phenylbutanamide
CID 122660055
(2S)-4-methyl-2-(4-phenylmethoxybutanoylamino)pentanoic acid
CID 119360898
butoxymethylbenzene;ethane
CID 145341806
tert-butyl N-[(3S)-4-oxo-7-phenylmethoxyheptan-3-yl]carbamate
CID 165464633
3-methyl-6-phenylmethoxyhexan-2-one
CID 15686946

Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-phenyl-1-[[4-(propoxymethyl)phenyl]methoxy]heptan-4-one?
The IUPAC name of 6-methyl-5-phenyl-1-[[4-(propoxymethyl)phenyl]methoxy]heptan-4-one (CID 149167538) is 6-methyl-5-phenyl-1-[[4-(propoxymethyl)phenyl]methoxy]heptan-4-one.
What is the SMILES notation for 6-methyl-5-phenyl-1-[[4-(propoxymethyl)phenyl]methoxy]heptan-4-one?
The canonical SMILES for 6-methyl-5-phenyl-1-[[4-(propoxymethyl)phenyl]methoxy]heptan-4-one is CCCOCc1ccc(COCCCC(=O)C(c2ccccc2)C(C)C)cc1.
What is the InChIKey of 6-methyl-5-phenyl-1-[[4-(propoxymethyl)phenyl]methoxy]heptan-4-one?
The InChIKey is WYKHZUIDJQVMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O3/c1-4-16-27-18-21-12-14-22(15-13-21)19-28-17-8-11-24(26)25(20(2)3)23-9-6-5-7-10-23/h5-7,9-10,12-15,20,25H,4,8,11,16-19H2,1-3H3.
What are the key properties of 6-methyl-5-phenyl-1-[[4-(propoxymethyl)phenyl]methoxy]heptan-4-one?
6-methyl-5-phenyl-1-[[4-(propoxymethyl)phenyl]methoxy]heptan-4-one has a molecular weight of 382.54 g/mol, XLogP of 5.92, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-phenyl-1-[[4-(propoxymethyl)phenyl]methoxy]heptan-4-one is sourced from PubChem (CID 149167538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).