2-[(E)-3,3-diethoxyprop-1-enyl]-1,3,3-trimethylcyclohexene

C16H28O2 — CID 10106264

IUPAC2-[(E)-3,3-diethoxyprop-1-enyl]-1,3,3-trimethylcyclohexene
SMILESCCOC(/C=C/C1=C(C)CCCC1(C)C)OCC
InChIInChI=1S/C16H28O2/c1-6-17-15(18-7-2)11-10-14-13(3)9-8-12-16(14,4)5/h10-11,15H,6-9,12H2,1-5H3/b11-10+
InChIKeyKUUPNGZCUPNWTH-ZHACJKMWSA-N
MW252.40 g/mol
LogP4.47
Rot. Bonds6

About 2-[(E)-3,3-diethoxyprop-1-enyl]-1,3,3-trimethylcyclohexene

2-[(E)-3,3-diethoxyprop-1-enyl]-1,3,3-trimethylcyclohexene (PubChem CID 10106264) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is 2-[(E)-3,3-diethoxyprop-1-enyl]-1,3,3-trimethylcyclohexene.

Molecular Properties

Compound Name2-[(E)-3,3-diethoxyprop-1-enyl]-1,3,3-trimethylcyclohexene
PubChem CID10106264
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name2-[(E)-3,3-diethoxyprop-1-enyl]-1,3,3-trimethylcyclohexene
SMILESCCOC(/C=C/C1=C(C)CCCC1(C)C)OCC
InChIInChI=1S/C16H28O2/c1-6-17-15(18-7-2)11-10-14-13(3)9-8-12-16(14,4)5/h10-11,15H,6-9,12H2,1-5H3/b11-10+
InChIKeyKUUPNGZCUPNWTH-ZHACJKMWSA-N
XLogP4.47
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3,3-diethoxyprop-1-enyl]-1,3,3-trimethylcyclohexene?
The IUPAC name of 2-[(E)-3,3-diethoxyprop-1-enyl]-1,3,3-trimethylcyclohexene (CID 10106264) is 2-[(E)-3,3-diethoxyprop-1-enyl]-1,3,3-trimethylcyclohexene.
What is the SMILES notation for 2-[(E)-3,3-diethoxyprop-1-enyl]-1,3,3-trimethylcyclohexene?
The canonical SMILES for 2-[(E)-3,3-diethoxyprop-1-enyl]-1,3,3-trimethylcyclohexene is CCOC(/C=C/C1=C(C)CCCC1(C)C)OCC.
What is the InChIKey of 2-[(E)-3,3-diethoxyprop-1-enyl]-1,3,3-trimethylcyclohexene?
The InChIKey is KUUPNGZCUPNWTH-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H28O2/c1-6-17-15(18-7-2)11-10-14-13(3)9-8-12-16(14,4)5/h10-11,15H,6-9,12H2,1-5H3/b11-10+.
What are the key properties of 2-[(E)-3,3-diethoxyprop-1-enyl]-1,3,3-trimethylcyclohexene?
2-[(E)-3,3-diethoxyprop-1-enyl]-1,3,3-trimethylcyclohexene has a molecular weight of 252.40 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3,3-diethoxyprop-1-enyl]-1,3,3-trimethylcyclohexene is sourced from PubChem (CID 10106264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).