1,1-diethoxyethane;ethene;4-[(4-methylcyclohexyl)methyl]benzaldehyde

C23H38O3 — CID 88539943

IUPAC1,1-diethoxyethane;ethene;4-[(4-methylcyclohexyl)methyl]benzaldehyde
SMILESC=C.CC1CCC(Cc2ccc(C=O)cc2)CC1.CCOC(C)OCC
InChIInChI=1S/C15H20O.C6H14O2.C2H4/c1-12-2-4-13(5-3-12)10-14-6-8-15(11-16)9-7-14;1-4-7-6(3)8-5-2;1-2/h6-9,11-13H,2-5,10H2,1H3;6H,4-5H2,1-3H3;1-2H2
InChIKeyQDTYRWQENOLSSW-UHFFFAOYSA-N
MW362.55 g/mol
LogP6.08
Rot. Bonds7

About 1,1-diethoxyethane;ethene;4-[(4-methylcyclohexyl)methyl]benzaldehyde

1,1-diethoxyethane;ethene;4-[(4-methylcyclohexyl)methyl]benzaldehyde (PubChem CID 88539943) has the molecular formula C23H38O3 and a molecular weight of 362.55 g/mol. Its IUPAC name is 1,1-diethoxyethane;ethene;4-[(4-methylcyclohexyl)methyl]benzaldehyde.

Molecular Properties

Compound Name1,1-diethoxyethane;ethene;4-[(4-methylcyclohexyl)methyl]benzaldehyde
PubChem CID88539943
Molecular FormulaC23H38O3
Molecular Weight362.55 g/mol
Exact Mass362.28
IUPAC Name1,1-diethoxyethane;ethene;4-[(4-methylcyclohexyl)methyl]benzaldehyde
SMILESC=C.CC1CCC(Cc2ccc(C=O)cc2)CC1.CCOC(C)OCC
InChIInChI=1S/C15H20O.C6H14O2.C2H4/c1-12-2-4-13(5-3-12)10-14-6-8-15(11-16)9-7-14;1-4-7-6(3)8-5-2;1-2/h6-9,11-13H,2-5,10H2,1H3;6H,4-5H2,1-3H3;1-2H2
InChIKeyQDTYRWQENOLSSW-UHFFFAOYSA-N
XLogP6.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.55
LogP ≤ 56.08
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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Frequently Asked Questions

What is the IUPAC name of 1,1-diethoxyethane;ethene;4-[(4-methylcyclohexyl)methyl]benzaldehyde?
The IUPAC name of 1,1-diethoxyethane;ethene;4-[(4-methylcyclohexyl)methyl]benzaldehyde (CID 88539943) is 1,1-diethoxyethane;ethene;4-[(4-methylcyclohexyl)methyl]benzaldehyde.
What is the SMILES notation for 1,1-diethoxyethane;ethene;4-[(4-methylcyclohexyl)methyl]benzaldehyde?
The canonical SMILES for 1,1-diethoxyethane;ethene;4-[(4-methylcyclohexyl)methyl]benzaldehyde is C=C.CC1CCC(Cc2ccc(C=O)cc2)CC1.CCOC(C)OCC.
What is the InChIKey of 1,1-diethoxyethane;ethene;4-[(4-methylcyclohexyl)methyl]benzaldehyde?
The InChIKey is QDTYRWQENOLSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O.C6H14O2.C2H4/c1-12-2-4-13(5-3-12)10-14-6-8-15(11-16)9-7-14;1-4-7-6(3)8-5-2;1-2/h6-9,11-13H,2-5,10H2,1H3;6H,4-5H2,1-3H3;1-2H2.
What are the key properties of 1,1-diethoxyethane;ethene;4-[(4-methylcyclohexyl)methyl]benzaldehyde?
1,1-diethoxyethane;ethene;4-[(4-methylcyclohexyl)methyl]benzaldehyde has a molecular weight of 362.55 g/mol, XLogP of 6.08, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxyethane;ethene;4-[(4-methylcyclohexyl)methyl]benzaldehyde is sourced from PubChem (CID 88539943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).