1-(3-methoxyphenyl)heptan-2-one

C14H20O2 — CID 61056670

IUPAC1-(3-methoxyphenyl)heptan-2-one
SMILESCCCCCC(=O)Cc1cccc(OC)c1
InChIInChI=1S/C14H20O2/c1-3-4-5-8-13(15)10-12-7-6-9-14(11-12)16-2/h6-7,9,11H,3-5,8,10H2,1-2H3
InChIKeyGXKHFCGPYZMVRV-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.39
Rot. Bonds7

About 1-(3-methoxyphenyl)heptan-2-one

1-(3-methoxyphenyl)heptan-2-one (PubChem CID 61056670) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)heptan-2-one.

Molecular Properties

Compound Name1-(3-methoxyphenyl)heptan-2-one
PubChem CID61056670
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name1-(3-methoxyphenyl)heptan-2-one
SMILESCCCCCC(=O)Cc1cccc(OC)c1
InChIInChI=1S/C14H20O2/c1-3-4-5-8-13(15)10-12-7-6-9-14(11-12)16-2/h6-7,9,11H,3-5,8,10H2,1-2H3
InChIKeyGXKHFCGPYZMVRV-UHFFFAOYSA-N
XLogP3.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.39
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

5-hydroxy-1-(3-methoxyphenyl)pentan-2-one
CID 106677432
5-ethoxy-1-(3-methoxyphenyl)pentan-2-one
CID 105088612
1-(3,5-dimethoxyphenyl)heptadecan-2-one
CID 10916163
4-(ethylamino)-1-(3-methoxyphenyl)butan-2-one
CID 116565758
1-(3-methoxyphenyl)heptan-4-one
CID 64502649
(3-methoxyphenyl)methyl hexadecanoate
CID 23119633
1-(3,4-dimethoxyphenyl)heptan-2-one
CID 61056663
1-phenylheptadecan-2-one
CID 12920609
1,4-dimethoxybenzene;octan-3-one
CID 174621330
1-(3-butoxyphenyl)butan-2-one
CID 82161239
(3-methoxyphenyl)methyl pentanoate
CID 78789338
1-(3-methoxyphenyl)-4-(3-methylphenoxy)butan-2-one
CID 105088613

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)heptan-2-one?
The IUPAC name of 1-(3-methoxyphenyl)heptan-2-one (CID 61056670) is 1-(3-methoxyphenyl)heptan-2-one.
What is the SMILES notation for 1-(3-methoxyphenyl)heptan-2-one?
The canonical SMILES for 1-(3-methoxyphenyl)heptan-2-one is CCCCCC(=O)Cc1cccc(OC)c1.
What is the InChIKey of 1-(3-methoxyphenyl)heptan-2-one?
The InChIKey is GXKHFCGPYZMVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-3-4-5-8-13(15)10-12-7-6-9-14(11-12)16-2/h6-7,9,11H,3-5,8,10H2,1-2H3.
What are the key properties of 1-(3-methoxyphenyl)heptan-2-one?
1-(3-methoxyphenyl)heptan-2-one has a molecular weight of 220.31 g/mol, XLogP of 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)heptan-2-one is sourced from PubChem (CID 61056670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).