butane;1,1-diethoxyethane;(2Z)-3,7-dimethylocta-2,6-dienal;(2E)-3,7-dimethylocta-2,6-dienal

C30H56O4 — CID 173240975

IUPACbutane;1,1-diethoxyethane;(2Z)-3,7-dimethylocta-2,6-dienal;(2E)-3,7-dimethylocta-2,6-dienal
SMILESCC(C)=CCC/C(C)=C/C=O.CC(C)=CCC/C(C)=C\C=O.CCCC.CCOC(C)OCC
InChIInChI=1S/2C10H16O.C6H14O2.C4H10/c2*1-9(2)5-4-6-10(3)7-8-11;1-4-7-6(3)8-5-2;1-3-4-2/h2*5,7-8H,4,6H2,1-3H3;6H,4-5H2,1-3H3;3-4H2,1-2H3/b10-7+;10-7-;;
InChIKeyAWGUTLAACDSXAZ-CBSLHYPRSA-N
MW480.77 g/mol
LogP8.97
Rot. Bonds13

About butane;1,1-diethoxyethane;(2Z)-3,7-dimethylocta-2,6-dienal;(2E)-3,7-dimethylocta-2,6-dienal

butane;1,1-diethoxyethane;(2Z)-3,7-dimethylocta-2,6-dienal;(2E)-3,7-dimethylocta-2,6-dienal (PubChem CID 173240975) has the molecular formula C30H56O4 and a molecular weight of 480.77 g/mol. Its IUPAC name is butane;1,1-diethoxyethane;(2Z)-3,7-dimethylocta-2,6-dienal;(2E)-3,7-dimethylocta-2,6-dienal.

Molecular Properties

Compound Namebutane;1,1-diethoxyethane;(2Z)-3,7-dimethylocta-2,6-dienal;(2E)-3,7-dimethylocta-2,6-dienal
PubChem CID173240975
Molecular FormulaC30H56O4
Molecular Weight480.77 g/mol
Exact Mass480.42
IUPAC Namebutane;1,1-diethoxyethane;(2Z)-3,7-dimethylocta-2,6-dienal;(2E)-3,7-dimethylocta-2,6-dienal
SMILESCC(C)=CCC/C(C)=C/C=O.CC(C)=CCC/C(C)=C\C=O.CCCC.CCOC(C)OCC
InChIInChI=1S/2C10H16O.C6H14O2.C4H10/c2*1-9(2)5-4-6-10(3)7-8-11;1-4-7-6(3)8-5-2;1-3-4-2/h2*5,7-8H,4,6H2,1-3H3;6H,4-5H2,1-3H3;3-4H2,1-2H3/b10-7+;10-7-;;
InChIKeyAWGUTLAACDSXAZ-CBSLHYPRSA-N
XLogP8.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.77
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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;(2Z)-3,7-dimethylocta-2,6-dienal;(2E)-3,7-dimethylocta-2,6-dienal?
The IUPAC name of butane;1,1-diethoxyethane;(2Z)-3,7-dimethylocta-2,6-dienal;(2E)-3,7-dimethylocta-2,6-dienal (CID 173240975) is butane;1,1-diethoxyethane;(2Z)-3,7-dimethylocta-2,6-dienal;(2E)-3,7-dimethylocta-2,6-dienal.
What is the SMILES notation for butane;1,1-diethoxyethane;(2Z)-3,7-dimethylocta-2,6-dienal;(2E)-3,7-dimethylocta-2,6-dienal?
The canonical SMILES for butane;1,1-diethoxyethane;(2Z)-3,7-dimethylocta-2,6-dienal;(2E)-3,7-dimethylocta-2,6-dienal is CC(C)=CCC/C(C)=C/C=O.CC(C)=CCC/C(C)=C\C=O.CCCC.CCOC(C)OCC.
What is the InChIKey of butane;1,1-diethoxyethane;(2Z)-3,7-dimethylocta-2,6-dienal;(2E)-3,7-dimethylocta-2,6-dienal?
The InChIKey is AWGUTLAACDSXAZ-CBSLHYPRSA-N. The full InChI is InChI=1S/2C10H16O.C6H14O2.C4H10/c2*1-9(2)5-4-6-10(3)7-8-11;1-4-7-6(3)8-5-2;1-3-4-2/h2*5,7-8H,4,6H2,1-3H3;6H,4-5H2,1-3H3;3-4H2,1-2H3/b10-7+;10-7-;;.
What are the key properties of butane;1,1-diethoxyethane;(2Z)-3,7-dimethylocta-2,6-dienal;(2E)-3,7-dimethylocta-2,6-dienal?
butane;1,1-diethoxyethane;(2Z)-3,7-dimethylocta-2,6-dienal;(2E)-3,7-dimethylocta-2,6-dienal has a molecular weight of 480.77 g/mol, XLogP of 8.97, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane;1,1-diethoxyethane;(2Z)-3,7-dimethylocta-2,6-dienal;(2E)-3,7-dimethylocta-2,6-dienal is sourced from PubChem (CID 173240975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).