1-(2-methylphenyl)heptan-2-one

C14H20O — CID 61055450

IUPAC1-(2-methylphenyl)heptan-2-one
SMILESCCCCCC(=O)Cc1ccccc1C
InChIInChI=1S/C14H20O/c1-3-4-5-10-14(15)11-13-9-7-6-8-12(13)2/h6-9H,3-5,10-11H2,1-2H3
InChIKeyYOBGCYIRFJGTRO-UHFFFAOYSA-N
MW204.31 g/mol
LogP3.69
Rot. Bonds6

About 1-(2-methylphenyl)heptan-2-one

1-(2-methylphenyl)heptan-2-one (PubChem CID 61055450) has the molecular formula C14H20O and a molecular weight of 204.31 g/mol. Its IUPAC name is 1-(2-methylphenyl)heptan-2-one.

Molecular Properties

Compound Name1-(2-methylphenyl)heptan-2-one
PubChem CID61055450
Molecular FormulaC14H20O
Molecular Weight204.31 g/mol
Exact Mass204.15
IUPAC Name1-(2-methylphenyl)heptan-2-one
SMILESCCCCCC(=O)Cc1ccccc1C
InChIInChI=1S/C14H20O/c1-3-4-5-10-14(15)11-13-9-7-6-8-12(13)2/h6-9H,3-5,10-11H2,1-2H3
InChIKeyYOBGCYIRFJGTRO-UHFFFAOYSA-N
XLogP3.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.31
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-butoxy-1-(2-methylphenyl)butan-2-one
CID 55096223
1-(2,6-dimethylphenyl)undecan-2-one
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CID 62620630
1-(2-chlorophenyl)decan-2-one
CID 63409482
1-(2-methoxyphenyl)undecan-2-one
CID 63409598
1-phenylheptadecan-2-one
CID 12920609
5-methyl-1-(2-methylphenyl)hex-5-en-2-one
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1-(3-methyl-2-pyridinyl)decan-2-one
CID 66447638
cobalt;octanoic acid;1,2-xylene
CID 175075701
1-methyl-2-pentylbenzene
CID 524553
hexan-2-one;1-methyl-2-propylbenzene
CID 144659527
1-(2-methylphenyl)sulfanyldecan-2-one
CID 66095469

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)heptan-2-one?
The IUPAC name of 1-(2-methylphenyl)heptan-2-one (CID 61055450) is 1-(2-methylphenyl)heptan-2-one.
What is the SMILES notation for 1-(2-methylphenyl)heptan-2-one?
The canonical SMILES for 1-(2-methylphenyl)heptan-2-one is CCCCCC(=O)Cc1ccccc1C.
What is the InChIKey of 1-(2-methylphenyl)heptan-2-one?
The InChIKey is YOBGCYIRFJGTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O/c1-3-4-5-10-14(15)11-13-9-7-6-8-12(13)2/h6-9H,3-5,10-11H2,1-2H3.
What are the key properties of 1-(2-methylphenyl)heptan-2-one?
1-(2-methylphenyl)heptan-2-one has a molecular weight of 204.31 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)heptan-2-one is sourced from PubChem (CID 61055450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).