2-[(2-methylphenyl)methyl]cyclohept-2-en-1-one

C15H18O — CID 18005526

IUPAC2-[(2-methylphenyl)methyl]cyclohept-2-en-1-one
SMILESCc1ccccc1CC1=CCCCCC1=O
InChIInChI=1S/C15H18O/c1-12-7-5-6-8-13(12)11-14-9-3-2-4-10-15(14)16/h5-9H,2-4,10-11H2,1H3
InChIKeyNOUDJLDJCCSTRK-UHFFFAOYSA-N
MW214.31 g/mol
LogP3.61
Rot. Bonds2

About 2-[(2-methylphenyl)methyl]cyclohept-2-en-1-one

2-[(2-methylphenyl)methyl]cyclohept-2-en-1-one (PubChem CID 18005526) has the molecular formula C15H18O and a molecular weight of 214.31 g/mol. Its IUPAC name is 2-[(2-methylphenyl)methyl]cyclohept-2-en-1-one.

Molecular Properties

Compound Name2-[(2-methylphenyl)methyl]cyclohept-2-en-1-one
PubChem CID18005526
Molecular FormulaC15H18O
Molecular Weight214.31 g/mol
Exact Mass214.14
IUPAC Name2-[(2-methylphenyl)methyl]cyclohept-2-en-1-one
SMILESCc1ccccc1CC1=CCCCCC1=O
InChIInChI=1S/C15H18O/c1-12-7-5-6-8-13(12)11-14-9-3-2-4-10-15(14)16/h5-9H,2-4,10-11H2,1H3
InChIKeyNOUDJLDJCCSTRK-UHFFFAOYSA-N
XLogP3.61
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylphenyl)methyl]cyclohept-2-en-1-one?
The IUPAC name of 2-[(2-methylphenyl)methyl]cyclohept-2-en-1-one (CID 18005526) is 2-[(2-methylphenyl)methyl]cyclohept-2-en-1-one.
What is the SMILES notation for 2-[(2-methylphenyl)methyl]cyclohept-2-en-1-one?
The canonical SMILES for 2-[(2-methylphenyl)methyl]cyclohept-2-en-1-one is Cc1ccccc1CC1=CCCCCC1=O.
What is the InChIKey of 2-[(2-methylphenyl)methyl]cyclohept-2-en-1-one?
The InChIKey is NOUDJLDJCCSTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O/c1-12-7-5-6-8-13(12)11-14-9-3-2-4-10-15(14)16/h5-9H,2-4,10-11H2,1H3.
What are the key properties of 2-[(2-methylphenyl)methyl]cyclohept-2-en-1-one?
2-[(2-methylphenyl)methyl]cyclohept-2-en-1-one has a molecular weight of 214.31 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylphenyl)methyl]cyclohept-2-en-1-one is sourced from PubChem (CID 18005526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).