(2E,5E)-3-chlorohepta-2,5-dien-4-one

C7H9ClO — CID 131345605

IUPAC(2E,5E)-3-chlorohepta-2,5-dien-4-one
SMILESC/C=C/C(=O)/C(Cl)=C\C
InChIInChI=1S/C7H9ClO/c1-3-5-7(9)6(8)4-2/h3-5H,1-2H3/b5-3+,6-4+
InChIKeyDFOAXBVEVMRGOV-GGWOSOGESA-N
MW144.60 g/mol
LogP2.27
Rot. Bonds2

About (2E,5E)-3-chlorohepta-2,5-dien-4-one

(2E,5E)-3-chlorohepta-2,5-dien-4-one (PubChem CID 131345605) has the molecular formula C7H9ClO and a molecular weight of 144.60 g/mol. Its IUPAC name is (2E,5E)-3-chlorohepta-2,5-dien-4-one.

Molecular Properties

Compound Name(2E,5E)-3-chlorohepta-2,5-dien-4-one
PubChem CID131345605
Molecular FormulaC7H9ClO
Molecular Weight144.60 g/mol
Exact Mass144.03
IUPAC Name(2E,5E)-3-chlorohepta-2,5-dien-4-one
SMILESC/C=C/C(=O)/C(Cl)=C\C
InChIInChI=1S/C7H9ClO/c1-3-5-7(9)6(8)4-2/h3-5H,1-2H3/b5-3+,6-4+
InChIKeyDFOAXBVEVMRGOV-GGWOSOGESA-N
XLogP2.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.60
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', '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,5E)-3-chlorohepta-2,5-dien-4-one?
The IUPAC name of (2E,5E)-3-chlorohepta-2,5-dien-4-one (CID 131345605) is (2E,5E)-3-chlorohepta-2,5-dien-4-one.
What is the SMILES notation for (2E,5E)-3-chlorohepta-2,5-dien-4-one?
The canonical SMILES for (2E,5E)-3-chlorohepta-2,5-dien-4-one is C/C=C/C(=O)/C(Cl)=C\C.
What is the InChIKey of (2E,5E)-3-chlorohepta-2,5-dien-4-one?
The InChIKey is DFOAXBVEVMRGOV-GGWOSOGESA-N. The full InChI is InChI=1S/C7H9ClO/c1-3-5-7(9)6(8)4-2/h3-5H,1-2H3/b5-3+,6-4+.
What are the key properties of (2E,5E)-3-chlorohepta-2,5-dien-4-one?
(2E,5E)-3-chlorohepta-2,5-dien-4-one has a molecular weight of 144.60 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E)-3-chlorohepta-2,5-dien-4-one is sourced from PubChem (CID 131345605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).