3-butyl-6-methoxy-1-phenylheptan-1-one

C18H28O2 — CID 70400379

IUPAC3-butyl-6-methoxy-1-phenylheptan-1-one
SMILESCCCCC(CCC(C)OC)CC(=O)c1ccccc1
InChIInChI=1S/C18H28O2/c1-4-5-9-16(13-12-15(2)20-3)14-18(19)17-10-7-6-8-11-17/h6-8,10-11,15-16H,4-5,9,12-14H2,1-3H3
InChIKeyZSVUIUIVXWFVPF-UHFFFAOYSA-N
MW276.42 g/mol
LogP4.88
Rot. Bonds10

About 3-butyl-6-methoxy-1-phenylheptan-1-one

3-butyl-6-methoxy-1-phenylheptan-1-one (PubChem CID 70400379) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is 3-butyl-6-methoxy-1-phenylheptan-1-one.

Molecular Properties

Compound Name3-butyl-6-methoxy-1-phenylheptan-1-one
PubChem CID70400379
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name3-butyl-6-methoxy-1-phenylheptan-1-one
SMILESCCCCC(CCC(C)OC)CC(=O)c1ccccc1
InChIInChI=1S/C18H28O2/c1-4-5-9-16(13-12-15(2)20-3)14-18(19)17-10-7-6-8-11-17/h6-8,10-11,15-16H,4-5,9,12-14H2,1-3H3
InChIKeyZSVUIUIVXWFVPF-UHFFFAOYSA-N
XLogP4.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-1-phenylheptan-1-one
CID 11775823
(3S)-3-benzyl-1-phenylnonan-1-one
CID 101258041
[2-(2-methoxynonan-5-yl)phenyl]-phenylmethanone
CID 54518256
4-ethyl-1-phenyloctan-1-one
CID 63399594
3-phenacyl-1,5-diphenylpentane-1,5-dione
CID 10547136
2-phenacylhexanenitrile
CID 162717827
4-ethyl-2-[methoxy(phenyl)methylidene]octanoic acid
CID 150249445
(3S)-1-phenyl-3-[(1S)-1-trimethylstannylhexoxy]butan-1-one
CID 10251041
3-hydroxy-1-phenyloctan-1-one
CID 11127809
3-amino-1-phenyloctadecan-1-one
CID 54040118
3-chloro-1-phenylnonan-1-one
CID 22934266
2-benzhydrylidene-4-ethyloctanoic acid
CID 57302875

Frequently Asked Questions

What is the IUPAC name of 3-butyl-6-methoxy-1-phenylheptan-1-one?
The IUPAC name of 3-butyl-6-methoxy-1-phenylheptan-1-one (CID 70400379) is 3-butyl-6-methoxy-1-phenylheptan-1-one.
What is the SMILES notation for 3-butyl-6-methoxy-1-phenylheptan-1-one?
The canonical SMILES for 3-butyl-6-methoxy-1-phenylheptan-1-one is CCCCC(CCC(C)OC)CC(=O)c1ccccc1.
What is the InChIKey of 3-butyl-6-methoxy-1-phenylheptan-1-one?
The InChIKey is ZSVUIUIVXWFVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2/c1-4-5-9-16(13-12-15(2)20-3)14-18(19)17-10-7-6-8-11-17/h6-8,10-11,15-16H,4-5,9,12-14H2,1-3H3.
What are the key properties of 3-butyl-6-methoxy-1-phenylheptan-1-one?
3-butyl-6-methoxy-1-phenylheptan-1-one has a molecular weight of 276.42 g/mol, XLogP of 4.88, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-6-methoxy-1-phenylheptan-1-one is sourced from PubChem (CID 70400379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).