(2E,4E)-3-methylhexa-2,4-dienoyl chloride

C7H9ClO — CID 58952072

IUPAC(2E,4E)-3-methylhexa-2,4-dienoyl chloride
SMILESC/C=C/C(C)=C/C(=O)Cl
InChIInChI=1S/C7H9ClO/c1-3-4-6(2)5-7(8)9/h3-5H,1-2H3/b4-3+,6-5+
InChIKeyAMUAAMAKGLXTCS-VNKDHWASSA-N
MW144.60 g/mol
LogP2.27
Rot. Bonds2

About (2E,4E)-3-methylhexa-2,4-dienoyl chloride

(2E,4E)-3-methylhexa-2,4-dienoyl chloride (PubChem CID 58952072) has the molecular formula C7H9ClO and a molecular weight of 144.60 g/mol. Its IUPAC name is (2E,4E)-3-methylhexa-2,4-dienoyl chloride.

Molecular Properties

Compound Name(2E,4E)-3-methylhexa-2,4-dienoyl chloride
PubChem CID58952072
Molecular FormulaC7H9ClO
Molecular Weight144.60 g/mol
Exact Mass144.03
IUPAC Name(2E,4E)-3-methylhexa-2,4-dienoyl chloride
SMILESC/C=C/C(C)=C/C(=O)Cl
InChIInChI=1S/C7H9ClO/c1-3-4-6(2)5-7(8)9/h3-5H,1-2H3/b4-3+,6-5+
InChIKeyAMUAAMAKGLXTCS-VNKDHWASSA-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': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-methylhexa-2,4-dienoyl chloride
CID 71402233
(4Z,6E)-3,5-dimethylocta-2,4,6-triene
CID 144536479
(2Z,4Z,6Z)-6-chloro-4-methylnona-2,4,6-triene
CID 142050901
but-2-enoyl chloride;prop-2-enoyl chloride
CID 174874963
pent-3-en-2-one
CID 12248
but-2-enoyl chloride;2-methylprop-2-enamide
CID 174791232
(2E,4E,6Z)-4-methylocta-2,4,6-trienoyl chloride
CID 87522076
(4E,6Z)-2,5-dimethylocta-2,4,6-triene
CID 124560377
2-oxopent-3-enoyl chloride
CID 85365025
hepta-2,5-dien-4-one
CID 54179619
N-[(1Z,3Z)-2-methylpenta-1,3-dienyl]acetamide
CID 143215633
2-chloropenta-1,3-diene;pent-3-en-2-one
CID 163430879

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-3-methylhexa-2,4-dienoyl chloride?
The IUPAC name of (2E,4E)-3-methylhexa-2,4-dienoyl chloride (CID 58952072) is (2E,4E)-3-methylhexa-2,4-dienoyl chloride.
What is the SMILES notation for (2E,4E)-3-methylhexa-2,4-dienoyl chloride?
The canonical SMILES for (2E,4E)-3-methylhexa-2,4-dienoyl chloride is C/C=C/C(C)=C/C(=O)Cl.
What is the InChIKey of (2E,4E)-3-methylhexa-2,4-dienoyl chloride?
The InChIKey is AMUAAMAKGLXTCS-VNKDHWASSA-N. The full InChI is InChI=1S/C7H9ClO/c1-3-4-6(2)5-7(8)9/h3-5H,1-2H3/b4-3+,6-5+.
What are the key properties of (2E,4E)-3-methylhexa-2,4-dienoyl chloride?
(2E,4E)-3-methylhexa-2,4-dienoyl chloride 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,4E)-3-methylhexa-2,4-dienoyl chloride is sourced from PubChem (CID 58952072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).