1,1-diethoxyethane;3-(1,3-dimethylcyclohex-3-en-1-yl)propanal

C17H32O3 — CID 88774057

IUPAC1,1-diethoxyethane;3-(1,3-dimethylcyclohex-3-en-1-yl)propanal
SMILESCC1=CCCC(C)(CCC=O)C1.CCOC(C)OCC
InChIInChI=1S/C11H18O.C6H14O2/c1-10-5-3-6-11(2,9-10)7-4-8-12;1-4-7-6(3)8-5-2/h5,8H,3-4,6-7,9H2,1-2H3;6H,4-5H2,1-3H3
InChIKeyZIKUKOQHSODTDX-UHFFFAOYSA-N
MW284.44 g/mol
LogP4.51
Rot. Bonds7

About 1,1-diethoxyethane;3-(1,3-dimethylcyclohex-3-en-1-yl)propanal

1,1-diethoxyethane;3-(1,3-dimethylcyclohex-3-en-1-yl)propanal (PubChem CID 88774057) has the molecular formula C17H32O3 and a molecular weight of 284.44 g/mol. Its IUPAC name is 1,1-diethoxyethane;3-(1,3-dimethylcyclohex-3-en-1-yl)propanal.

Molecular Properties

Compound Name1,1-diethoxyethane;3-(1,3-dimethylcyclohex-3-en-1-yl)propanal
PubChem CID88774057
Molecular FormulaC17H32O3
Molecular Weight284.44 g/mol
Exact Mass284.24
IUPAC Name1,1-diethoxyethane;3-(1,3-dimethylcyclohex-3-en-1-yl)propanal
SMILESCC1=CCCC(C)(CCC=O)C1.CCOC(C)OCC
InChIInChI=1S/C11H18O.C6H14O2/c1-10-5-3-6-11(2,9-10)7-4-8-12;1-4-7-6(3)8-5-2/h5,8H,3-4,6-7,9H2,1-2H3;6H,4-5H2,1-3H3
InChIKeyZIKUKOQHSODTDX-UHFFFAOYSA-N
XLogP4.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.44
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,1-Diethoxyethane;3,7-dimethyloct-6-enal
CID 87148533
Butane;1,1-diethoxyethane;3,7-dimethyloct-6-enal
CID 87250700
18,18-Diethoxy-9,13,17-trimethyloctadeca-9,13-dienal
CID 87254009
Butane;cyclohexene-1-carbaldehyde;1,1-diethoxyethane
CID 88104897
Butane;1,1-diethoxyethane;4-prop-1-en-2-ylcyclohexene-1-carbaldehyde
CID 88639897
1,1-Diethoxyethane;2,5,9-trimethyldec-8-enal
CID 21118228

Frequently Asked Questions

What is the IUPAC name of 1,1-diethoxyethane;3-(1,3-dimethylcyclohex-3-en-1-yl)propanal?
The IUPAC name of 1,1-diethoxyethane;3-(1,3-dimethylcyclohex-3-en-1-yl)propanal (CID 88774057) is 1,1-diethoxyethane;3-(1,3-dimethylcyclohex-3-en-1-yl)propanal.
What is the SMILES notation for 1,1-diethoxyethane;3-(1,3-dimethylcyclohex-3-en-1-yl)propanal?
The canonical SMILES for 1,1-diethoxyethane;3-(1,3-dimethylcyclohex-3-en-1-yl)propanal is CC1=CCCC(C)(CCC=O)C1.CCOC(C)OCC.
What is the InChIKey of 1,1-diethoxyethane;3-(1,3-dimethylcyclohex-3-en-1-yl)propanal?
The InChIKey is ZIKUKOQHSODTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O.C6H14O2/c1-10-5-3-6-11(2,9-10)7-4-8-12;1-4-7-6(3)8-5-2/h5,8H,3-4,6-7,9H2,1-2H3;6H,4-5H2,1-3H3.
What are the key properties of 1,1-diethoxyethane;3-(1,3-dimethylcyclohex-3-en-1-yl)propanal?
1,1-diethoxyethane;3-(1,3-dimethylcyclohex-3-en-1-yl)propanal has a molecular weight of 284.44 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxyethane;3-(1,3-dimethylcyclohex-3-en-1-yl)propanal is sourced from PubChem (CID 88774057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).