butane;1,1-diethoxyethane;4-prop-1-en-2-ylcyclohexene-1-carbaldehyde

C20H38O3 — CID 88639897

IUPACbutane;1,1-diethoxyethane;4-prop-1-en-2-ylcyclohexene-1-carbaldehyde
SMILESC=C(C)C1CC=C(C=O)CC1.CCCC.CCOC(C)OCC
InChIInChI=1S/C10H14O.C6H14O2.C4H10/c1-8(2)10-5-3-9(7-11)4-6-10;1-4-7-6(3)8-5-2;1-3-4-2/h3,7,10H,1,4-6H2,2H3;6H,4-5H2,1-3H3;3-4H2,1-2H3
InChIKeyPDIMBCCWEACYTD-UHFFFAOYSA-N
MW326.52 g/mol
LogP5.70
Rot. Bonds7

About butane;1,1-diethoxyethane;4-prop-1-en-2-ylcyclohexene-1-carbaldehyde

butane;1,1-diethoxyethane;4-prop-1-en-2-ylcyclohexene-1-carbaldehyde (PubChem CID 88639897) has the molecular formula C20H38O3 and a molecular weight of 326.52 g/mol. Its IUPAC name is butane;1,1-diethoxyethane;4-prop-1-en-2-ylcyclohexene-1-carbaldehyde.

Molecular Properties

Compound Namebutane;1,1-diethoxyethane;4-prop-1-en-2-ylcyclohexene-1-carbaldehyde
PubChem CID88639897
Molecular FormulaC20H38O3
Molecular Weight326.52 g/mol
Exact Mass326.28
IUPAC Namebutane;1,1-diethoxyethane;4-prop-1-en-2-ylcyclohexene-1-carbaldehyde
SMILESC=C(C)C1CC=C(C=O)CC1.CCCC.CCOC(C)OCC
InChIInChI=1S/C10H14O.C6H14O2.C4H10/c1-8(2)10-5-3-9(7-11)4-6-10;1-4-7-6(3)8-5-2;1-3-4-2/h3,7,10H,1,4-6H2,2H3;6H,4-5H2,1-3H3;3-4H2,1-2H3
InChIKeyPDIMBCCWEACYTD-UHFFFAOYSA-N
XLogP5.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.52
LogP ≤ 55.70
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'}

Analyze butane;1,1-diethoxyethane;4-prop-1-en-2-ylcyclohexene-1-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butane;1,1-diethoxyethane;4-prop-1-en-2-ylcyclohexene-1-carbaldehyde?
The IUPAC name of butane;1,1-diethoxyethane;4-prop-1-en-2-ylcyclohexene-1-carbaldehyde (CID 88639897) is butane;1,1-diethoxyethane;4-prop-1-en-2-ylcyclohexene-1-carbaldehyde.
What is the SMILES notation for butane;1,1-diethoxyethane;4-prop-1-en-2-ylcyclohexene-1-carbaldehyde?
The canonical SMILES for butane;1,1-diethoxyethane;4-prop-1-en-2-ylcyclohexene-1-carbaldehyde is C=C(C)C1CC=C(C=O)CC1.CCCC.CCOC(C)OCC.
What is the InChIKey of butane;1,1-diethoxyethane;4-prop-1-en-2-ylcyclohexene-1-carbaldehyde?
The InChIKey is PDIMBCCWEACYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O.C6H14O2.C4H10/c1-8(2)10-5-3-9(7-11)4-6-10;1-4-7-6(3)8-5-2;1-3-4-2/h3,7,10H,1,4-6H2,2H3;6H,4-5H2,1-3H3;3-4H2,1-2H3.
What are the key properties of butane;1,1-diethoxyethane;4-prop-1-en-2-ylcyclohexene-1-carbaldehyde?
butane;1,1-diethoxyethane;4-prop-1-en-2-ylcyclohexene-1-carbaldehyde has a molecular weight of 326.52 g/mol, XLogP of 5.70, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane;1,1-diethoxyethane;4-prop-1-en-2-ylcyclohexene-1-carbaldehyde is sourced from PubChem (CID 88639897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).