3-[(E)-3,3-dimethylbut-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-one;(E)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-4,4-dimethylpent-2-en-1-one

C30H50O3 — CID 161342150

IUPAC3-[(E)-3,3-dimethylbut-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-one;(E)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-4,4-dimethylpent-2-en-1-one
SMILESCC(C)(C)/C=C/C(=O)C1(C)CC(O)CC1(C)C.CC1=C(/C=C/C(C)(C)C)C(C)(C)CCC1=O
InChIInChI=1S/C15H26O2.C15H24O/c1-13(2,3)8-7-12(17)15(6)10-11(16)9-14(15,4)5;1-11-12(7-9-14(2,3)4)15(5,6)10-8-13(11)16/h7-8,11,16H,9-10H2,1-6H3;7,9H,8,10H2,1-6H3/b8-7+;9-7+
InChIKeyVMURYRIYAUSPAF-IFSXZBTESA-N
MW458.73 g/mol
LogP7.64
Rot. Bonds3

About 3-[(E)-3,3-dimethylbut-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-one;(E)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-4,4-dimethylpent-2-en-1-one

3-[(E)-3,3-dimethylbut-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-one;(E)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-4,4-dimethylpent-2-en-1-one (PubChem CID 161342150) has the molecular formula C30H50O3 and a molecular weight of 458.73 g/mol. Its IUPAC name is 3-[(E)-3,3-dimethylbut-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-one;(E)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-4,4-dimethylpent-2-en-1-one.

Molecular Properties

Compound Name3-[(E)-3,3-dimethylbut-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-one;(E)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-4,4-dimethylpent-2-en-1-one
PubChem CID161342150
Molecular FormulaC30H50O3
Molecular Weight458.73 g/mol
Exact Mass458.38
IUPAC Name3-[(E)-3,3-dimethylbut-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-one;(E)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-4,4-dimethylpent-2-en-1-one
SMILESCC(C)(C)/C=C/C(=O)C1(C)CC(O)CC1(C)C.CC1=C(/C=C/C(C)(C)C)C(C)(C)CCC1=O
InChIInChI=1S/C15H26O2.C15H24O/c1-13(2,3)8-7-12(17)15(6)10-11(16)9-14(15,4)5;1-11-12(7-9-14(2,3)4)15(5,6)10-8-13(11)16/h7-8,11,16H,9-10H2,1-6H3;7,9H,8,10H2,1-6H3/b8-7+;9-7+
InChIKeyVMURYRIYAUSPAF-IFSXZBTESA-N
XLogP7.64
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.73
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(E)-3,3-dimethylbut-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-one;(E)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-4,4-dimethylpent-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3,3-dimethylbut-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-one;(E)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-4,4-dimethylpent-2-en-1-one?
The IUPAC name of 3-[(E)-3,3-dimethylbut-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-one;(E)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-4,4-dimethylpent-2-en-1-one (CID 161342150) is 3-[(E)-3,3-dimethylbut-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-one;(E)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-4,4-dimethylpent-2-en-1-one.
What is the SMILES notation for 3-[(E)-3,3-dimethylbut-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-one;(E)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-4,4-dimethylpent-2-en-1-one?
The canonical SMILES for 3-[(E)-3,3-dimethylbut-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-one;(E)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-4,4-dimethylpent-2-en-1-one is CC(C)(C)/C=C/C(=O)C1(C)CC(O)CC1(C)C.CC1=C(/C=C/C(C)(C)C)C(C)(C)CCC1=O.
What is the InChIKey of 3-[(E)-3,3-dimethylbut-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-one;(E)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-4,4-dimethylpent-2-en-1-one?
The InChIKey is VMURYRIYAUSPAF-IFSXZBTESA-N. The full InChI is InChI=1S/C15H26O2.C15H24O/c1-13(2,3)8-7-12(17)15(6)10-11(16)9-14(15,4)5;1-11-12(7-9-14(2,3)4)15(5,6)10-8-13(11)16/h7-8,11,16H,9-10H2,1-6H3;7,9H,8,10H2,1-6H3/b8-7+;9-7+.
What are the key properties of 3-[(E)-3,3-dimethylbut-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-one;(E)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-4,4-dimethylpent-2-en-1-one?
3-[(E)-3,3-dimethylbut-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-one;(E)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-4,4-dimethylpent-2-en-1-one has a molecular weight of 458.73 g/mol, XLogP of 7.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3,3-dimethylbut-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-one;(E)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-4,4-dimethylpent-2-en-1-one is sourced from PubChem (CID 161342150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).