(2E,4E,6Z)-4-methylocta-2,4,6-trienoyl chloride

C9H11ClO — CID 87522076

IUPAC(2E,4E,6Z)-4-methylocta-2,4,6-trienoyl chloride
SMILESC/C=C\C=C(C)\C=C\C(=O)Cl
InChIInChI=1S/C9H11ClO/c1-3-4-5-8(2)6-7-9(10)11/h3-7H,1-2H3/b4-3-,7-6+,8-5+
InChIKeySDQRMJZWFGQLDJ-PEHJDXBOSA-N
MW170.64 g/mol
LogP2.83
Rot. Bonds3

About (2E,4E,6Z)-4-methylocta-2,4,6-trienoyl chloride

(2E,4E,6Z)-4-methylocta-2,4,6-trienoyl chloride (PubChem CID 87522076) has the molecular formula C9H11ClO and a molecular weight of 170.64 g/mol. Its IUPAC name is (2E,4E,6Z)-4-methylocta-2,4,6-trienoyl chloride.

Molecular Properties

Compound Name(2E,4E,6Z)-4-methylocta-2,4,6-trienoyl chloride
PubChem CID87522076
Molecular FormulaC9H11ClO
Molecular Weight170.64 g/mol
Exact Mass170.05
IUPAC Name(2E,4E,6Z)-4-methylocta-2,4,6-trienoyl chloride
SMILESC/C=C\C=C(C)\C=C\C(=O)Cl
InChIInChI=1S/C9H11ClO/c1-3-4-5-8(2)6-7-9(10)11/h3-7H,1-2H3/b4-3-,7-6+,8-5+
InChIKeySDQRMJZWFGQLDJ-PEHJDXBOSA-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': 'acid_halide', '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,6Z)-4-methylocta-2,4,6-trienoyl chloride?
The IUPAC name of (2E,4E,6Z)-4-methylocta-2,4,6-trienoyl chloride (CID 87522076) is (2E,4E,6Z)-4-methylocta-2,4,6-trienoyl chloride.
What is the SMILES notation for (2E,4E,6Z)-4-methylocta-2,4,6-trienoyl chloride?
The canonical SMILES for (2E,4E,6Z)-4-methylocta-2,4,6-trienoyl chloride is C/C=C\C=C(C)\C=C\C(=O)Cl.
What is the InChIKey of (2E,4E,6Z)-4-methylocta-2,4,6-trienoyl chloride?
The InChIKey is SDQRMJZWFGQLDJ-PEHJDXBOSA-N. The full InChI is InChI=1S/C9H11ClO/c1-3-4-5-8(2)6-7-9(10)11/h3-7H,1-2H3/b4-3-,7-6+,8-5+.
What are the key properties of (2E,4E,6Z)-4-methylocta-2,4,6-trienoyl chloride?
(2E,4E,6Z)-4-methylocta-2,4,6-trienoyl chloride 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,6Z)-4-methylocta-2,4,6-trienoyl chloride is sourced from PubChem (CID 87522076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).