1-(4-tert-butylcyclohexyl)-2-methylprop-2-en-1-one

C14H24O — CID 58325609

IUPAC1-(4-tert-butylcyclohexyl)-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C14H24O/c1-10(2)13(15)11-6-8-12(9-7-11)14(3,4)5/h11-12H,1,6-9H2,2-5H3
InChIKeyVRRBVORLPYTDBI-UHFFFAOYSA-N
MW208.34 g/mol
LogP3.98
Rot. Bonds2

About 1-(4-tert-butylcyclohexyl)-2-methylprop-2-en-1-one

1-(4-tert-butylcyclohexyl)-2-methylprop-2-en-1-one (PubChem CID 58325609) has the molecular formula C14H24O and a molecular weight of 208.34 g/mol. Its IUPAC name is 1-(4-tert-butylcyclohexyl)-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name1-(4-tert-butylcyclohexyl)-2-methylprop-2-en-1-one
PubChem CID58325609
Molecular FormulaC14H24O
Molecular Weight208.34 g/mol
Exact Mass208.18
IUPAC Name1-(4-tert-butylcyclohexyl)-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C14H24O/c1-10(2)13(15)11-6-8-12(9-7-11)14(3,4)5/h11-12H,1,6-9H2,2-5H3
InChIKeyVRRBVORLPYTDBI-UHFFFAOYSA-N
XLogP3.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.34
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylcyclohexyl)-2-methylprop-2-en-1-one?
The IUPAC name of 1-(4-tert-butylcyclohexyl)-2-methylprop-2-en-1-one (CID 58325609) is 1-(4-tert-butylcyclohexyl)-2-methylprop-2-en-1-one.
What is the SMILES notation for 1-(4-tert-butylcyclohexyl)-2-methylprop-2-en-1-one?
The canonical SMILES for 1-(4-tert-butylcyclohexyl)-2-methylprop-2-en-1-one is C=C(C)C(=O)C1CCC(C(C)(C)C)CC1.
What is the InChIKey of 1-(4-tert-butylcyclohexyl)-2-methylprop-2-en-1-one?
The InChIKey is VRRBVORLPYTDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O/c1-10(2)13(15)11-6-8-12(9-7-11)14(3,4)5/h11-12H,1,6-9H2,2-5H3.
What are the key properties of 1-(4-tert-butylcyclohexyl)-2-methylprop-2-en-1-one?
1-(4-tert-butylcyclohexyl)-2-methylprop-2-en-1-one has a molecular weight of 208.34 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylcyclohexyl)-2-methylprop-2-en-1-one is sourced from PubChem (CID 58325609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).