(2E,4E)-6-chloro-2,4-dimethylhepta-2,4,6-trienal

C9H11ClO — CID 118971154

IUPAC(2E,4E)-6-chloro-2,4-dimethylhepta-2,4,6-trienal
SMILESC=C(Cl)/C=C(C)/C=C(\C)C=O
InChIInChI=1S/C9H11ClO/c1-7(5-9(3)10)4-8(2)6-11/h4-6H,3H2,1-2H3/b7-5+,8-4+
InChIKeyUQDRYLWVUUKWOY-JBVHCYJISA-N
MW170.64 g/mol
LogP2.83
Rot. Bonds3

About (2E,4E)-6-chloro-2,4-dimethylhepta-2,4,6-trienal

(2E,4E)-6-chloro-2,4-dimethylhepta-2,4,6-trienal (PubChem CID 118971154) has the molecular formula C9H11ClO and a molecular weight of 170.64 g/mol. Its IUPAC name is (2E,4E)-6-chloro-2,4-dimethylhepta-2,4,6-trienal.

Molecular Properties

Compound Name(2E,4E)-6-chloro-2,4-dimethylhepta-2,4,6-trienal
PubChem CID118971154
Molecular FormulaC9H11ClO
Molecular Weight170.64 g/mol
Exact Mass170.05
IUPAC Name(2E,4E)-6-chloro-2,4-dimethylhepta-2,4,6-trienal
SMILESC=C(Cl)/C=C(C)/C=C(\C)C=O
InChIInChI=1S/C9H11ClO/c1-7(5-9(3)10)4-8(2)6-11/h4-6H,3H2,1-2H3/b7-5+,8-4+
InChIKeyUQDRYLWVUUKWOY-JBVHCYJISA-N
XLogP2.83
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.64
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-6-chloro-2,4-dimethylhepta-2,4,6-trienal?
The IUPAC name of (2E,4E)-6-chloro-2,4-dimethylhepta-2,4,6-trienal (CID 118971154) is (2E,4E)-6-chloro-2,4-dimethylhepta-2,4,6-trienal.
What is the SMILES notation for (2E,4E)-6-chloro-2,4-dimethylhepta-2,4,6-trienal?
The canonical SMILES for (2E,4E)-6-chloro-2,4-dimethylhepta-2,4,6-trienal is C=C(Cl)/C=C(C)/C=C(\C)C=O.
What is the InChIKey of (2E,4E)-6-chloro-2,4-dimethylhepta-2,4,6-trienal?
The InChIKey is UQDRYLWVUUKWOY-JBVHCYJISA-N. The full InChI is InChI=1S/C9H11ClO/c1-7(5-9(3)10)4-8(2)6-11/h4-6H,3H2,1-2H3/b7-5+,8-4+.
What are the key properties of (2E,4E)-6-chloro-2,4-dimethylhepta-2,4,6-trienal?
(2E,4E)-6-chloro-2,4-dimethylhepta-2,4,6-trienal has a molecular weight of 170.64 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-6-chloro-2,4-dimethylhepta-2,4,6-trienal is sourced from PubChem (CID 118971154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).