2-[(E)-4,4-diethoxy-3-methylbut-2-enyl]-1,3,3-trimethylcyclohexene

C18H32O2 — CID 134990541

IUPAC2-[(E)-4,4-diethoxy-3-methylbut-2-enyl]-1,3,3-trimethylcyclohexene
SMILESCCOC(OCC)/C(C)=C/CC1=C(C)CCCC1(C)C
InChIInChI=1S/C18H32O2/c1-7-19-17(20-8-2)15(4)11-12-16-14(3)10-9-13-18(16,5)6/h11,17H,7-10,12-13H2,1-6H3/b15-11+
InChIKeyUMJCXLDZSJKDKS-RVDMUPIBSA-N
MW280.45 g/mol
LogP5.25
Rot. Bonds7

About 2-[(E)-4,4-diethoxy-3-methylbut-2-enyl]-1,3,3-trimethylcyclohexene

2-[(E)-4,4-diethoxy-3-methylbut-2-enyl]-1,3,3-trimethylcyclohexene (PubChem CID 134990541) has the molecular formula C18H32O2 and a molecular weight of 280.45 g/mol. Its IUPAC name is 2-[(E)-4,4-diethoxy-3-methylbut-2-enyl]-1,3,3-trimethylcyclohexene.

Molecular Properties

Compound Name2-[(E)-4,4-diethoxy-3-methylbut-2-enyl]-1,3,3-trimethylcyclohexene
PubChem CID134990541
Molecular FormulaC18H32O2
Molecular Weight280.45 g/mol
Exact Mass280.24
IUPAC Name2-[(E)-4,4-diethoxy-3-methylbut-2-enyl]-1,3,3-trimethylcyclohexene
SMILESCCOC(OCC)/C(C)=C/CC1=C(C)CCCC1(C)C
InChIInChI=1S/C18H32O2/c1-7-19-17(20-8-2)15(4)11-12-16-14(3)10-9-13-18(16,5)6/h11,17H,7-10,12-13H2,1-6H3/b15-11+
InChIKeyUMJCXLDZSJKDKS-RVDMUPIBSA-N
XLogP5.25
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.45
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-4,4-diethoxy-3-methylbut-2-enyl]-1,3,3-trimethylcyclohexene?
The IUPAC name of 2-[(E)-4,4-diethoxy-3-methylbut-2-enyl]-1,3,3-trimethylcyclohexene (CID 134990541) is 2-[(E)-4,4-diethoxy-3-methylbut-2-enyl]-1,3,3-trimethylcyclohexene.
What is the SMILES notation for 2-[(E)-4,4-diethoxy-3-methylbut-2-enyl]-1,3,3-trimethylcyclohexene?
The canonical SMILES for 2-[(E)-4,4-diethoxy-3-methylbut-2-enyl]-1,3,3-trimethylcyclohexene is CCOC(OCC)/C(C)=C/CC1=C(C)CCCC1(C)C.
What is the InChIKey of 2-[(E)-4,4-diethoxy-3-methylbut-2-enyl]-1,3,3-trimethylcyclohexene?
The InChIKey is UMJCXLDZSJKDKS-RVDMUPIBSA-N. The full InChI is InChI=1S/C18H32O2/c1-7-19-17(20-8-2)15(4)11-12-16-14(3)10-9-13-18(16,5)6/h11,17H,7-10,12-13H2,1-6H3/b15-11+.
What are the key properties of 2-[(E)-4,4-diethoxy-3-methylbut-2-enyl]-1,3,3-trimethylcyclohexene?
2-[(E)-4,4-diethoxy-3-methylbut-2-enyl]-1,3,3-trimethylcyclohexene has a molecular weight of 280.45 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4,4-diethoxy-3-methylbut-2-enyl]-1,3,3-trimethylcyclohexene is sourced from PubChem (CID 134990541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).