2-(4-methoxyphenyl)octan-3-one

C15H22O2 — CID 71426807

IUPAC2-(4-methoxyphenyl)octan-3-one
SMILESCCCCCC(=O)C(C)c1ccc(OC)cc1
InChIInChI=1S/C15H22O2/c1-4-5-6-7-15(16)12(2)13-8-10-14(17-3)11-9-13/h8-12H,4-7H2,1-3H3
InChIKeyWYTBQXWHUCCAOP-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.95
Rot. Bonds7

About 2-(4-methoxyphenyl)octan-3-one

2-(4-methoxyphenyl)octan-3-one (PubChem CID 71426807) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)octan-3-one.

Molecular Properties

Compound Name2-(4-methoxyphenyl)octan-3-one
PubChem CID71426807
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name2-(4-methoxyphenyl)octan-3-one
SMILESCCCCCC(=O)C(C)c1ccc(OC)cc1
InChIInChI=1S/C15H22O2/c1-4-5-6-7-15(16)12(2)13-8-10-14(17-3)11-9-13/h8-12H,4-7H2,1-3H3
InChIKeyWYTBQXWHUCCAOP-UHFFFAOYSA-N
XLogP3.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.95
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

(4R)-1,4-bis(4-methoxyphenyl)pentan-3-one
CID 166438923
1,4-dimethoxybenzene;octan-3-one
CID 174621330
6-(4-methoxyphenyl)hexadecan-8-one
CID 132549472
3-(4-methoxyphenyl)-4-oxooctanenitrile
CID 134964891
1-(4-methoxyphenyl)nonan-1-one
CID 3628625
1-(4-methoxyphenyl)tetradecan-1-one
CID 4168978
(1S)-1-(4-methoxyphenyl)hexan-1-ol
CID 102325483
2-(6-methoxynaphthalen-2-yl)propyl octadecanoate
CID 13021179
methyl 2-(4-pentoxyphenyl)propanoate
CID 69403046
2-(3-methoxyphenyl)hexan-3-one
CID 83047977
(2S)-2-[2-(4-methoxyphenyl)propanoylamino]hexanoic acid
CID 120614449
heptyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 101261824

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)octan-3-one?
The IUPAC name of 2-(4-methoxyphenyl)octan-3-one (CID 71426807) is 2-(4-methoxyphenyl)octan-3-one.
What is the SMILES notation for 2-(4-methoxyphenyl)octan-3-one?
The canonical SMILES for 2-(4-methoxyphenyl)octan-3-one is CCCCCC(=O)C(C)c1ccc(OC)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)octan-3-one?
The InChIKey is WYTBQXWHUCCAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-4-5-6-7-15(16)12(2)13-8-10-14(17-3)11-9-13/h8-12H,4-7H2,1-3H3.
What are the key properties of 2-(4-methoxyphenyl)octan-3-one?
2-(4-methoxyphenyl)octan-3-one has a molecular weight of 234.34 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)octan-3-one is sourced from PubChem (CID 71426807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).