3-[(4-tert-butylphenyl)methyl]cyclohept-2-en-1-one

C18H24O — CID 107382810

IUPAC3-[(4-tert-butylphenyl)methyl]cyclohept-2-en-1-one
SMILESCC(C)(C)c1ccc(CC2=CC(=O)CCCC2)cc1
InChIInChI=1S/C18H24O/c1-18(2,3)16-10-8-14(9-11-16)12-15-6-4-5-7-17(19)13-15/h8-11,13H,4-7,12H2,1-3H3
InChIKeyWFCZEFYRCTUATN-UHFFFAOYSA-N
MW256.39 g/mol
LogP4.60
Rot. Bonds2

About 3-[(4-tert-butylphenyl)methyl]cyclohept-2-en-1-one

3-[(4-tert-butylphenyl)methyl]cyclohept-2-en-1-one (PubChem CID 107382810) has the molecular formula C18H24O and a molecular weight of 256.39 g/mol. Its IUPAC name is 3-[(4-tert-butylphenyl)methyl]cyclohept-2-en-1-one.

Molecular Properties

Compound Name3-[(4-tert-butylphenyl)methyl]cyclohept-2-en-1-one
PubChem CID107382810
Molecular FormulaC18H24O
Molecular Weight256.39 g/mol
Exact Mass256.18
IUPAC Name3-[(4-tert-butylphenyl)methyl]cyclohept-2-en-1-one
SMILESCC(C)(C)c1ccc(CC2=CC(=O)CCCC2)cc1
InChIInChI=1S/C18H24O/c1-18(2,3)16-10-8-14(9-11-16)12-15-6-4-5-7-17(19)13-15/h8-11,13H,4-7,12H2,1-3H3
InChIKeyWFCZEFYRCTUATN-UHFFFAOYSA-N
XLogP4.60
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylphenyl)methyl]cyclohept-2-en-1-one?
The IUPAC name of 3-[(4-tert-butylphenyl)methyl]cyclohept-2-en-1-one (CID 107382810) is 3-[(4-tert-butylphenyl)methyl]cyclohept-2-en-1-one.
What is the SMILES notation for 3-[(4-tert-butylphenyl)methyl]cyclohept-2-en-1-one?
The canonical SMILES for 3-[(4-tert-butylphenyl)methyl]cyclohept-2-en-1-one is CC(C)(C)c1ccc(CC2=CC(=O)CCCC2)cc1.
What is the InChIKey of 3-[(4-tert-butylphenyl)methyl]cyclohept-2-en-1-one?
The InChIKey is WFCZEFYRCTUATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O/c1-18(2,3)16-10-8-14(9-11-16)12-15-6-4-5-7-17(19)13-15/h8-11,13H,4-7,12H2,1-3H3.
What are the key properties of 3-[(4-tert-butylphenyl)methyl]cyclohept-2-en-1-one?
3-[(4-tert-butylphenyl)methyl]cyclohept-2-en-1-one has a molecular weight of 256.39 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylphenyl)methyl]cyclohept-2-en-1-one is sourced from PubChem (CID 107382810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).