1-[1-(3-methylphenyl)cyclopropyl]butan-1-one

C14H18O — CID 142382203

IUPAC1-[1-(3-methylphenyl)cyclopropyl]butan-1-one
SMILESCCCC(=O)C1(c2cccc(C)c2)CC1
InChIInChI=1S/C14H18O/c1-3-5-13(15)14(8-9-14)12-7-4-6-11(2)10-12/h4,6-7,10H,3,5,8-9H2,1-2H3
InChIKeyRIEFOYHTRXZLEA-UHFFFAOYSA-N
MW202.30 g/mol
LogP3.40
Rot. Bonds4

About 1-[1-(3-methylphenyl)cyclopropyl]butan-1-one

1-[1-(3-methylphenyl)cyclopropyl]butan-1-one (PubChem CID 142382203) has the molecular formula C14H18O and a molecular weight of 202.30 g/mol. Its IUPAC name is 1-[1-(3-methylphenyl)cyclopropyl]butan-1-one.

Molecular Properties

Compound Name1-[1-(3-methylphenyl)cyclopropyl]butan-1-one
PubChem CID142382203
Molecular FormulaC14H18O
Molecular Weight202.30 g/mol
Exact Mass202.14
IUPAC Name1-[1-(3-methylphenyl)cyclopropyl]butan-1-one
SMILESCCCC(=O)C1(c2cccc(C)c2)CC1
InChIInChI=1S/C14H18O/c1-3-5-13(15)14(8-9-14)12-7-4-6-11(2)10-12/h4,6-7,10H,3,5,8-9H2,1-2H3
InChIKeyRIEFOYHTRXZLEA-UHFFFAOYSA-N
XLogP3.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-methylphenyl)cyclopropyl]butan-1-one?
The IUPAC name of 1-[1-(3-methylphenyl)cyclopropyl]butan-1-one (CID 142382203) is 1-[1-(3-methylphenyl)cyclopropyl]butan-1-one.
What is the SMILES notation for 1-[1-(3-methylphenyl)cyclopropyl]butan-1-one?
The canonical SMILES for 1-[1-(3-methylphenyl)cyclopropyl]butan-1-one is CCCC(=O)C1(c2cccc(C)c2)CC1.
What is the InChIKey of 1-[1-(3-methylphenyl)cyclopropyl]butan-1-one?
The InChIKey is RIEFOYHTRXZLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O/c1-3-5-13(15)14(8-9-14)12-7-4-6-11(2)10-12/h4,6-7,10H,3,5,8-9H2,1-2H3.
What are the key properties of 1-[1-(3-methylphenyl)cyclopropyl]butan-1-one?
1-[1-(3-methylphenyl)cyclopropyl]butan-1-one has a molecular weight of 202.30 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-methylphenyl)cyclopropyl]butan-1-one is sourced from PubChem (CID 142382203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).