(2E)-2,4-dimethylhepta-2,6-dienal

C9H14O — CID 5370098

IUPAC(2E)-2,4-dimethylhepta-2,6-dienal
SMILESC=CCC(C)/C=C(\C)C=O
InChIInChI=1S/C9H14O/c1-4-5-8(2)6-9(3)7-10/h4,6-8H,1,5H2,2-3H3/b9-6+
InChIKeyMIHSPYMZXYONJN-RMKNXTFCSA-N
MW138.21 g/mol
LogP2.34
Rot. Bonds4

About (2E)-2,4-dimethylhepta-2,6-dienal

(2E)-2,4-dimethylhepta-2,6-dienal (PubChem CID 5370098) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is (2E)-2,4-dimethylhepta-2,6-dienal.

Molecular Properties

Compound Name(2E)-2,4-dimethylhepta-2,6-dienal
PubChem CID5370098
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name(2E)-2,4-dimethylhepta-2,6-dienal
SMILESC=CCC(C)/C=C(\C)C=O
InChIInChI=1S/C9H14O/c1-4-5-8(2)6-9(3)7-10/h4,6-8H,1,5H2,2-3H3/b9-6+
InChIKeyMIHSPYMZXYONJN-RMKNXTFCSA-N
XLogP2.34
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 (2E)-2,4-dimethylhepta-2,6-dienal?
The IUPAC name of (2E)-2,4-dimethylhepta-2,6-dienal (CID 5370098) is (2E)-2,4-dimethylhepta-2,6-dienal.
What is the SMILES notation for (2E)-2,4-dimethylhepta-2,6-dienal?
The canonical SMILES for (2E)-2,4-dimethylhepta-2,6-dienal is C=CCC(C)/C=C(\C)C=O.
What is the InChIKey of (2E)-2,4-dimethylhepta-2,6-dienal?
The InChIKey is MIHSPYMZXYONJN-RMKNXTFCSA-N. The full InChI is InChI=1S/C9H14O/c1-4-5-8(2)6-9(3)7-10/h4,6-8H,1,5H2,2-3H3/b9-6+.
What are the key properties of (2E)-2,4-dimethylhepta-2,6-dienal?
(2E)-2,4-dimethylhepta-2,6-dienal has a molecular weight of 138.21 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2,4-dimethylhepta-2,6-dienal is sourced from PubChem (CID 5370098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).