1,1-diethoxyheptane;(5E)-2,6,10-trimethylundeca-5,9-dienal

C25H48O3 — CID 87254008

IUPAC1,1-diethoxyheptane;(5E)-2,6,10-trimethylundeca-5,9-dienal
SMILESCC(C)=CCC/C(C)=C/CCC(C)C=O.CCCCCCC(OCC)OCC
InChIInChI=1S/C14H24O.C11H24O2/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15;1-4-7-8-9-10-11(12-5-2)13-6-3/h7,9,11,14H,5-6,8,10H2,1-4H3;11H,4-10H2,1-3H3/b13-9+;
InChIKeyOXRMSSLHSKUURF-KJEVSKRMSA-N
MW396.66 g/mol
LogP7.65
Rot. Bonds16

About 1,1-diethoxyheptane;(5E)-2,6,10-trimethylundeca-5,9-dienal

1,1-diethoxyheptane;(5E)-2,6,10-trimethylundeca-5,9-dienal (PubChem CID 87254008) has the molecular formula C25H48O3 and a molecular weight of 396.66 g/mol. Its IUPAC name is 1,1-diethoxyheptane;(5E)-2,6,10-trimethylundeca-5,9-dienal.

Molecular Properties

Compound Name1,1-diethoxyheptane;(5E)-2,6,10-trimethylundeca-5,9-dienal
PubChem CID87254008
Molecular FormulaC25H48O3
Molecular Weight396.66 g/mol
Exact Mass396.36
IUPAC Name1,1-diethoxyheptane;(5E)-2,6,10-trimethylundeca-5,9-dienal
SMILESCC(C)=CCC/C(C)=C/CCC(C)C=O.CCCCCCC(OCC)OCC
InChIInChI=1S/C14H24O.C11H24O2/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15;1-4-7-8-9-10-11(12-5-2)13-6-3/h7,9,11,14H,5-6,8,10H2,1-4H3;11H,4-10H2,1-3H3/b13-9+;
InChIKeyOXRMSSLHSKUURF-KJEVSKRMSA-N
XLogP7.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.66
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-diethoxyheptane;(5E)-2,6,10-trimethylundeca-5,9-dienal?
The IUPAC name of 1,1-diethoxyheptane;(5E)-2,6,10-trimethylundeca-5,9-dienal (CID 87254008) is 1,1-diethoxyheptane;(5E)-2,6,10-trimethylundeca-5,9-dienal.
What is the SMILES notation for 1,1-diethoxyheptane;(5E)-2,6,10-trimethylundeca-5,9-dienal?
The canonical SMILES for 1,1-diethoxyheptane;(5E)-2,6,10-trimethylundeca-5,9-dienal is CC(C)=CCC/C(C)=C/CCC(C)C=O.CCCCCCC(OCC)OCC.
What is the InChIKey of 1,1-diethoxyheptane;(5E)-2,6,10-trimethylundeca-5,9-dienal?
The InChIKey is OXRMSSLHSKUURF-KJEVSKRMSA-N. The full InChI is InChI=1S/C14H24O.C11H24O2/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15;1-4-7-8-9-10-11(12-5-2)13-6-3/h7,9,11,14H,5-6,8,10H2,1-4H3;11H,4-10H2,1-3H3/b13-9+;.
What are the key properties of 1,1-diethoxyheptane;(5E)-2,6,10-trimethylundeca-5,9-dienal?
1,1-diethoxyheptane;(5E)-2,6,10-trimethylundeca-5,9-dienal has a molecular weight of 396.66 g/mol, XLogP of 7.65, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxyheptane;(5E)-2,6,10-trimethylundeca-5,9-dienal is sourced from PubChem (CID 87254008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).