4-tert-butyl-2-(2-methylidenebutyl)cyclohexan-1-one

C15H26O — CID 66047404

IUPAC4-tert-butyl-2-(2-methylidenebutyl)cyclohexan-1-one
SMILESC=C(CC)CC1CC(C(C)(C)C)CCC1=O
InChIInChI=1S/C15H26O/c1-6-11(2)9-12-10-13(15(3,4)5)7-8-14(12)16/h12-13H,2,6-10H2,1,3-5H3
InChIKeyWRLDKXMQIZUNPJ-UHFFFAOYSA-N
MW222.37 g/mol
LogP4.37
Rot. Bonds3

About 4-tert-butyl-2-(2-methylidenebutyl)cyclohexan-1-one

4-tert-butyl-2-(2-methylidenebutyl)cyclohexan-1-one (PubChem CID 66047404) has the molecular formula C15H26O and a molecular weight of 222.37 g/mol. Its IUPAC name is 4-tert-butyl-2-(2-methylidenebutyl)cyclohexan-1-one.

Molecular Properties

Compound Name4-tert-butyl-2-(2-methylidenebutyl)cyclohexan-1-one
PubChem CID66047404
Molecular FormulaC15H26O
Molecular Weight222.37 g/mol
Exact Mass222.20
IUPAC Name4-tert-butyl-2-(2-methylidenebutyl)cyclohexan-1-one
SMILESC=C(CC)CC1CC(C(C)(C)C)CCC1=O
InChIInChI=1S/C15H26O/c1-6-11(2)9-12-10-13(15(3,4)5)7-8-14(12)16/h12-13H,2,6-10H2,1,3-5H3
InChIKeyWRLDKXMQIZUNPJ-UHFFFAOYSA-N
XLogP4.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.37
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(2-methylidenebutyl)cyclohexan-1-one?
The IUPAC name of 4-tert-butyl-2-(2-methylidenebutyl)cyclohexan-1-one (CID 66047404) is 4-tert-butyl-2-(2-methylidenebutyl)cyclohexan-1-one.
What is the SMILES notation for 4-tert-butyl-2-(2-methylidenebutyl)cyclohexan-1-one?
The canonical SMILES for 4-tert-butyl-2-(2-methylidenebutyl)cyclohexan-1-one is C=C(CC)CC1CC(C(C)(C)C)CCC1=O.
What is the InChIKey of 4-tert-butyl-2-(2-methylidenebutyl)cyclohexan-1-one?
The InChIKey is WRLDKXMQIZUNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O/c1-6-11(2)9-12-10-13(15(3,4)5)7-8-14(12)16/h12-13H,2,6-10H2,1,3-5H3.
What are the key properties of 4-tert-butyl-2-(2-methylidenebutyl)cyclohexan-1-one?
4-tert-butyl-2-(2-methylidenebutyl)cyclohexan-1-one has a molecular weight of 222.37 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(2-methylidenebutyl)cyclohexan-1-one is sourced from PubChem (CID 66047404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).