(2E)-7-methylocta-2,6-dienoyl chloride

C9H13ClO — CID 14192462

IUPAC(2E)-7-methylocta-2,6-dienoyl chloride
SMILESCC(C)=CCC/C=C/C(=O)Cl
InChIInChI=1S/C9H13ClO/c1-8(2)6-4-3-5-7-9(10)11/h5-7H,3-4H2,1-2H3/b7-5+
InChIKeySORDHHOUJJMWOJ-FNORWQNLSA-N
MW172.66 g/mol
LogP3.05
Rot. Bonds4

About (2E)-7-methylocta-2,6-dienoyl chloride

(2E)-7-methylocta-2,6-dienoyl chloride (PubChem CID 14192462) has the molecular formula C9H13ClO and a molecular weight of 172.66 g/mol. Its IUPAC name is (2E)-7-methylocta-2,6-dienoyl chloride.

Molecular Properties

Compound Name(2E)-7-methylocta-2,6-dienoyl chloride
PubChem CID14192462
Molecular FormulaC9H13ClO
Molecular Weight172.66 g/mol
Exact Mass172.07
IUPAC Name(2E)-7-methylocta-2,6-dienoyl chloride
SMILESCC(C)=CCC/C=C/C(=O)Cl
InChIInChI=1S/C9H13ClO/c1-8(2)6-4-3-5-7-9(10)11/h5-7H,3-4H2,1-2H3/b7-5+
InChIKeySORDHHOUJJMWOJ-FNORWQNLSA-N
XLogP3.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.66
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-chlorobut-2-enoyl chloride
CID 10396911
3,7,11-trimethyldodeca-2,6,10-trienoyl chloride
CID 57199796
5-dichlorophosphoryl-2-methylpent-2-ene
CID 171108038
4-(methylamino)but-2-enoyl chloride
CID 123775248
10-methylundeca-1,5,9-triene
CID 71330376
5,9,13-trimethyltetradeca-4,8,12-trienoyl chloride
CID 54440908
(3Z,5Z)-2,10-dimethylundeca-1,3,5,9-tetraene
CID 143275541
(6E,10Z,14E,18Z)-2,10,23-trimethyltetracosa-2,6,10,14,18,22-hexaene
CID 5326453
9-methyldeca-4,8-dien-1-ol
CID 71361046
(4Z)-9-methyldeca-4,8-dien-1-ol
CID 11116454
(3E)-8-methylnona-1,3,7-triene
CID 16752433
4-methoxybut-2-enoyl chloride
CID 54429402

Frequently Asked Questions

What is the IUPAC name of (2E)-7-methylocta-2,6-dienoyl chloride?
The IUPAC name of (2E)-7-methylocta-2,6-dienoyl chloride (CID 14192462) is (2E)-7-methylocta-2,6-dienoyl chloride.
What is the SMILES notation for (2E)-7-methylocta-2,6-dienoyl chloride?
The canonical SMILES for (2E)-7-methylocta-2,6-dienoyl chloride is CC(C)=CCC/C=C/C(=O)Cl.
What is the InChIKey of (2E)-7-methylocta-2,6-dienoyl chloride?
The InChIKey is SORDHHOUJJMWOJ-FNORWQNLSA-N. The full InChI is InChI=1S/C9H13ClO/c1-8(2)6-4-3-5-7-9(10)11/h5-7H,3-4H2,1-2H3/b7-5+.
What are the key properties of (2E)-7-methylocta-2,6-dienoyl chloride?
(2E)-7-methylocta-2,6-dienoyl chloride has a molecular weight of 172.66 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-7-methylocta-2,6-dienoyl chloride is sourced from PubChem (CID 14192462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).