3-methyloctan-2-one;1-(4-phenylmethoxyphenyl)propan-2-one

C25H34O3 — CID 142081046

IUPAC3-methyloctan-2-one;1-(4-phenylmethoxyphenyl)propan-2-one
SMILESCC(=O)Cc1ccc(OCc2ccccc2)cc1.CCCCCC(C)C(C)=O
InChIInChI=1S/C16H16O2.C9H18O/c1-13(17)11-14-7-9-16(10-8-14)18-12-15-5-3-2-4-6-15;1-4-5-6-7-8(2)9(3)10/h2-10H,11-12H2,1H3;8H,4-7H2,1-3H3
InChIKeyIVEIVKJGIGDNKN-UHFFFAOYSA-N
MW382.54 g/mol
LogP6.19
Rot. Bonds10

About 3-methyloctan-2-one;1-(4-phenylmethoxyphenyl)propan-2-one

3-methyloctan-2-one;1-(4-phenylmethoxyphenyl)propan-2-one (PubChem CID 142081046) has the molecular formula C25H34O3 and a molecular weight of 382.54 g/mol. Its IUPAC name is 3-methyloctan-2-one;1-(4-phenylmethoxyphenyl)propan-2-one.

Molecular Properties

Compound Name3-methyloctan-2-one;1-(4-phenylmethoxyphenyl)propan-2-one
PubChem CID142081046
Molecular FormulaC25H34O3
Molecular Weight382.54 g/mol
Exact Mass382.25
IUPAC Name3-methyloctan-2-one;1-(4-phenylmethoxyphenyl)propan-2-one
SMILESCC(=O)Cc1ccc(OCc2ccccc2)cc1.CCCCCC(C)C(C)=O
InChIInChI=1S/C16H16O2.C9H18O/c1-13(17)11-14-7-9-16(10-8-14)18-12-15-5-3-2-4-6-15;1-4-5-6-7-8(2)9(3)10/h2-10H,11-12H2,1H3;8H,4-7H2,1-3H3
InChIKeyIVEIVKJGIGDNKN-UHFFFAOYSA-N
XLogP6.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.54
LogP ≤ 56.19
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

2-methyl-5-(4-phenylmethoxyphenyl)pentanoic acid
CID 175893431
1-(4-phenylmethoxyphenyl)hexan-1-ol
CID 65145694
[(2R)-octan-2-yl] 4-phenylmethoxybenzoate
CID 139762634
1-(4-phenylmethoxyphenyl)heptadecan-1-ol
CID 139807758
octan-3-yl 2-(4-phenylmethoxyphenyl)propanoate
CID 150364577
4-[[4-(2-oxopropyl)phenoxy]methyl]benzoic acid
CID 115493805
propan-2-yl 2-(4-phenylmethoxyphenyl)acetate
CID 82550165
1-hydroxyheptyl 4-phenylmethoxybenzoate
CID 141216856
phenoxymethylbenzene;tetradecane
CID 175006528
3-[(4-phenylmethoxyphenyl)methyl]pentane-2,4-dione
CID 10017465
3-methyl-6-phenylmethoxyhexan-2-one
CID 15686946
1-[4-[(4-chlorophenyl)methoxy]phenyl]propan-2-one
CID 13065274

Frequently Asked Questions

What is the IUPAC name of 3-methyloctan-2-one;1-(4-phenylmethoxyphenyl)propan-2-one?
The IUPAC name of 3-methyloctan-2-one;1-(4-phenylmethoxyphenyl)propan-2-one (CID 142081046) is 3-methyloctan-2-one;1-(4-phenylmethoxyphenyl)propan-2-one.
What is the SMILES notation for 3-methyloctan-2-one;1-(4-phenylmethoxyphenyl)propan-2-one?
The canonical SMILES for 3-methyloctan-2-one;1-(4-phenylmethoxyphenyl)propan-2-one is CC(=O)Cc1ccc(OCc2ccccc2)cc1.CCCCCC(C)C(C)=O.
What is the InChIKey of 3-methyloctan-2-one;1-(4-phenylmethoxyphenyl)propan-2-one?
The InChIKey is IVEIVKJGIGDNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O2.C9H18O/c1-13(17)11-14-7-9-16(10-8-14)18-12-15-5-3-2-4-6-15;1-4-5-6-7-8(2)9(3)10/h2-10H,11-12H2,1H3;8H,4-7H2,1-3H3.
What are the key properties of 3-methyloctan-2-one;1-(4-phenylmethoxyphenyl)propan-2-one?
3-methyloctan-2-one;1-(4-phenylmethoxyphenyl)propan-2-one has a molecular weight of 382.54 g/mol, XLogP of 6.19, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyloctan-2-one;1-(4-phenylmethoxyphenyl)propan-2-one is sourced from PubChem (CID 142081046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).