4-(5-tert-butyl-2-methylidenecyclohexyl)butan-2-one

C15H26O — CID 162758420

IUPAC4-(5-tert-butyl-2-methylidenecyclohexyl)butan-2-one
SMILESC=C1CCC(C(C)(C)C)CC1CCC(C)=O
InChIInChI=1S/C15H26O/c1-11-6-9-14(15(3,4)5)10-13(11)8-7-12(2)16/h13-14H,1,6-10H2,2-5H3
InChIKeyGHPOZRIXOJBMRN-UHFFFAOYSA-N
MW222.37 g/mol
LogP4.37
Rot. Bonds3

About 4-(5-tert-butyl-2-methylidenecyclohexyl)butan-2-one

4-(5-tert-butyl-2-methylidenecyclohexyl)butan-2-one (PubChem CID 162758420) has the molecular formula C15H26O and a molecular weight of 222.37 g/mol. Its IUPAC name is 4-(5-tert-butyl-2-methylidenecyclohexyl)butan-2-one.

Molecular Properties

Compound Name4-(5-tert-butyl-2-methylidenecyclohexyl)butan-2-one
PubChem CID162758420
Molecular FormulaC15H26O
Molecular Weight222.37 g/mol
Exact Mass222.20
IUPAC Name4-(5-tert-butyl-2-methylidenecyclohexyl)butan-2-one
SMILESC=C1CCC(C(C)(C)C)CC1CCC(C)=O
InChIInChI=1S/C15H26O/c1-11-6-9-14(15(3,4)5)10-13(11)8-7-12(2)16/h13-14H,1,6-10H2,2-5H3
InChIKeyGHPOZRIXOJBMRN-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-(5-tert-butyl-2-methylidenecyclohexyl)butan-2-one?
The IUPAC name of 4-(5-tert-butyl-2-methylidenecyclohexyl)butan-2-one (CID 162758420) is 4-(5-tert-butyl-2-methylidenecyclohexyl)butan-2-one.
What is the SMILES notation for 4-(5-tert-butyl-2-methylidenecyclohexyl)butan-2-one?
The canonical SMILES for 4-(5-tert-butyl-2-methylidenecyclohexyl)butan-2-one is C=C1CCC(C(C)(C)C)CC1CCC(C)=O.
What is the InChIKey of 4-(5-tert-butyl-2-methylidenecyclohexyl)butan-2-one?
The InChIKey is GHPOZRIXOJBMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O/c1-11-6-9-14(15(3,4)5)10-13(11)8-7-12(2)16/h13-14H,1,6-10H2,2-5H3.
What are the key properties of 4-(5-tert-butyl-2-methylidenecyclohexyl)butan-2-one?
4-(5-tert-butyl-2-methylidenecyclohexyl)butan-2-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-(5-tert-butyl-2-methylidenecyclohexyl)butan-2-one is sourced from PubChem (CID 162758420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).