butane;1,1-diethoxyethane;3,7-dimethylocta-2,6-dienal

C20H40O3 — CID 87072822

IUPACbutane;1,1-diethoxyethane;3,7-dimethylocta-2,6-dienal
SMILESCC(C)=CCCC(C)=CC=O.CCCC.CCOC(C)OCC
InChIInChI=1S/C10H16O.C6H14O2.C4H10/c1-9(2)5-4-6-10(3)7-8-11;1-4-7-6(3)8-5-2;1-3-4-2/h5,7-8H,4,6H2,1-3H3;6H,4-5H2,1-3H3;3-4H2,1-2H3
InChIKeyMEYVRRAMBMWUDU-UHFFFAOYSA-N
MW328.54 g/mol
LogP6.09
Rot. Bonds9

About butane;1,1-diethoxyethane;3,7-dimethylocta-2,6-dienal

butane;1,1-diethoxyethane;3,7-dimethylocta-2,6-dienal (PubChem CID 87072822) has the molecular formula C20H40O3 and a molecular weight of 328.54 g/mol. Its IUPAC name is butane;1,1-diethoxyethane;3,7-dimethylocta-2,6-dienal.

Molecular Properties

Compound Namebutane;1,1-diethoxyethane;3,7-dimethylocta-2,6-dienal
PubChem CID87072822
Molecular FormulaC20H40O3
Molecular Weight328.54 g/mol
Exact Mass328.30
IUPAC Namebutane;1,1-diethoxyethane;3,7-dimethylocta-2,6-dienal
SMILESCC(C)=CCCC(C)=CC=O.CCCC.CCOC(C)OCC
InChIInChI=1S/C10H16O.C6H14O2.C4H10/c1-9(2)5-4-6-10(3)7-8-11;1-4-7-6(3)8-5-2;1-3-4-2/h5,7-8H,4,6H2,1-3H3;6H,4-5H2,1-3H3;3-4H2,1-2H3
InChIKeyMEYVRRAMBMWUDU-UHFFFAOYSA-N
XLogP6.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.54
LogP ≤ 56.09
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butane;1,1-diethoxyethane;3,7-dimethylocta-2,6-dienal?
The IUPAC name of butane;1,1-diethoxyethane;3,7-dimethylocta-2,6-dienal (CID 87072822) is butane;1,1-diethoxyethane;3,7-dimethylocta-2,6-dienal.
What is the SMILES notation for butane;1,1-diethoxyethane;3,7-dimethylocta-2,6-dienal?
The canonical SMILES for butane;1,1-diethoxyethane;3,7-dimethylocta-2,6-dienal is CC(C)=CCCC(C)=CC=O.CCCC.CCOC(C)OCC.
What is the InChIKey of butane;1,1-diethoxyethane;3,7-dimethylocta-2,6-dienal?
The InChIKey is MEYVRRAMBMWUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O.C6H14O2.C4H10/c1-9(2)5-4-6-10(3)7-8-11;1-4-7-6(3)8-5-2;1-3-4-2/h5,7-8H,4,6H2,1-3H3;6H,4-5H2,1-3H3;3-4H2,1-2H3.
What are the key properties of butane;1,1-diethoxyethane;3,7-dimethylocta-2,6-dienal?
butane;1,1-diethoxyethane;3,7-dimethylocta-2,6-dienal has a molecular weight of 328.54 g/mol, XLogP of 6.09, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane;1,1-diethoxyethane;3,7-dimethylocta-2,6-dienal is sourced from PubChem (CID 87072822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).