2-(3,3-diethoxyprop-1-enyl)-1,3,3-trimethylcyclohexene

C16H28O2 — CID 86222993

IUPAC2-(3,3-diethoxyprop-1-enyl)-1,3,3-trimethylcyclohexene
SMILESCCOC(C=CC1=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
InChIKeyKUUPNGZCUPNWTH-UHFFFAOYSA-N
MW252.40 g/mol
LogP4.47
Rot. Bonds6

About 2-(3,3-diethoxyprop-1-enyl)-1,3,3-trimethylcyclohexene

2-(3,3-diethoxyprop-1-enyl)-1,3,3-trimethylcyclohexene (PubChem CID 86222993) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is 2-(3,3-diethoxyprop-1-enyl)-1,3,3-trimethylcyclohexene.

Molecular Properties

Compound Name2-(3,3-diethoxyprop-1-enyl)-1,3,3-trimethylcyclohexene
PubChem CID86222993
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name2-(3,3-diethoxyprop-1-enyl)-1,3,3-trimethylcyclohexene
SMILESCCOC(C=CC1=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
InChIKeyKUUPNGZCUPNWTH-UHFFFAOYSA-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-(3,3-diethoxyprop-1-enyl)-1,3,3-trimethylcyclohexene?
The IUPAC name of 2-(3,3-diethoxyprop-1-enyl)-1,3,3-trimethylcyclohexene (CID 86222993) is 2-(3,3-diethoxyprop-1-enyl)-1,3,3-trimethylcyclohexene.
What is the SMILES notation for 2-(3,3-diethoxyprop-1-enyl)-1,3,3-trimethylcyclohexene?
The canonical SMILES for 2-(3,3-diethoxyprop-1-enyl)-1,3,3-trimethylcyclohexene is CCOC(C=CC1=C(C)CCCC1(C)C)OCC.
What is the InChIKey of 2-(3,3-diethoxyprop-1-enyl)-1,3,3-trimethylcyclohexene?
The InChIKey is KUUPNGZCUPNWTH-UHFFFAOYSA-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.
What are the key properties of 2-(3,3-diethoxyprop-1-enyl)-1,3,3-trimethylcyclohexene?
2-(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-(3,3-diethoxyprop-1-enyl)-1,3,3-trimethylcyclohexene is sourced from PubChem (CID 86222993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).