1-[(E)-3,3-diethoxyprop-1-enyl]-4,4-dimethylcyclohexene

C15H26O2 — CID 171483612

IUPAC1-[(E)-3,3-diethoxyprop-1-enyl]-4,4-dimethylcyclohexene
SMILESCCOC(/C=C/C1=CCC(C)(C)CC1)OCC
InChIInChI=1S/C15H26O2/c1-5-16-14(17-6-2)8-7-13-9-11-15(3,4)12-10-13/h7-9,14H,5-6,10-12H2,1-4H3/b8-7+
InChIKeyDQYNNCDXPDGZPN-BQYQJAHWSA-N
MW238.37 g/mol
LogP4.08
Rot. Bonds6

About 1-[(E)-3,3-diethoxyprop-1-enyl]-4,4-dimethylcyclohexene

1-[(E)-3,3-diethoxyprop-1-enyl]-4,4-dimethylcyclohexene (PubChem CID 171483612) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is 1-[(E)-3,3-diethoxyprop-1-enyl]-4,4-dimethylcyclohexene.

Molecular Properties

Compound Name1-[(E)-3,3-diethoxyprop-1-enyl]-4,4-dimethylcyclohexene
PubChem CID171483612
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name1-[(E)-3,3-diethoxyprop-1-enyl]-4,4-dimethylcyclohexene
SMILESCCOC(/C=C/C1=CCC(C)(C)CC1)OCC
InChIInChI=1S/C15H26O2/c1-5-16-14(17-6-2)8-7-13-9-11-15(3,4)12-10-13/h7-9,14H,5-6,10-12H2,1-4H3/b8-7+
InChIKeyDQYNNCDXPDGZPN-BQYQJAHWSA-N
XLogP4.08
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 54.08
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 1-[(E)-3,3-diethoxyprop-1-enyl]-4,4-dimethylcyclohexene?
The IUPAC name of 1-[(E)-3,3-diethoxyprop-1-enyl]-4,4-dimethylcyclohexene (CID 171483612) is 1-[(E)-3,3-diethoxyprop-1-enyl]-4,4-dimethylcyclohexene.
What is the SMILES notation for 1-[(E)-3,3-diethoxyprop-1-enyl]-4,4-dimethylcyclohexene?
The canonical SMILES for 1-[(E)-3,3-diethoxyprop-1-enyl]-4,4-dimethylcyclohexene is CCOC(/C=C/C1=CCC(C)(C)CC1)OCC.
What is the InChIKey of 1-[(E)-3,3-diethoxyprop-1-enyl]-4,4-dimethylcyclohexene?
The InChIKey is DQYNNCDXPDGZPN-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H26O2/c1-5-16-14(17-6-2)8-7-13-9-11-15(3,4)12-10-13/h7-9,14H,5-6,10-12H2,1-4H3/b8-7+.
What are the key properties of 1-[(E)-3,3-diethoxyprop-1-enyl]-4,4-dimethylcyclohexene?
1-[(E)-3,3-diethoxyprop-1-enyl]-4,4-dimethylcyclohexene has a molecular weight of 238.37 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3,3-diethoxyprop-1-enyl]-4,4-dimethylcyclohexene is sourced from PubChem (CID 171483612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).