[(2E)-2-ethenyl-4-methylpenta-2,4-dienyl] carbonochloridate

C9H11ClO2 — CID 162681527

IUPAC[(2E)-2-ethenyl-4-methylpenta-2,4-dienyl] carbonochloridate
SMILESC=C/C(=C\C(=C)C)COC(=O)Cl
InChIInChI=1S/C9H11ClO2/c1-4-8(5-7(2)3)6-12-9(10)11/h4-5H,1-2,6H2,3H3/b8-5+
InChIKeySTIXPZCFKOKYOR-VMPITWQZSA-N
MW186.64 g/mol
LogP3.05
Rot. Bonds4

About [(2E)-2-ethenyl-4-methylpenta-2,4-dienyl] carbonochloridate

[(2E)-2-ethenyl-4-methylpenta-2,4-dienyl] carbonochloridate (PubChem CID 162681527) has the molecular formula C9H11ClO2 and a molecular weight of 186.64 g/mol. Its IUPAC name is [(2E)-2-ethenyl-4-methylpenta-2,4-dienyl] carbonochloridate.

Molecular Properties

Compound Name[(2E)-2-ethenyl-4-methylpenta-2,4-dienyl] carbonochloridate
PubChem CID162681527
Molecular FormulaC9H11ClO2
Molecular Weight186.64 g/mol
Exact Mass186.04
IUPAC Name[(2E)-2-ethenyl-4-methylpenta-2,4-dienyl] carbonochloridate
SMILESC=C/C(=C\C(=C)C)COC(=O)Cl
InChIInChI=1S/C9H11ClO2/c1-4-8(5-7(2)3)6-12-9(10)11/h4-5H,1-2,6H2,3H3/b8-5+
InChIKeySTIXPZCFKOKYOR-VMPITWQZSA-N
XLogP3.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.64
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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ethane;[(3Z)-3-ethenyl-5-methylhexa-3,5-dienoxy]cyclopropane
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2-methylbuta-1,3-diene;pentane-2,4-dione
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Frequently Asked Questions

What is the IUPAC name of [(2E)-2-ethenyl-4-methylpenta-2,4-dienyl] carbonochloridate?
The IUPAC name of [(2E)-2-ethenyl-4-methylpenta-2,4-dienyl] carbonochloridate (CID 162681527) is [(2E)-2-ethenyl-4-methylpenta-2,4-dienyl] carbonochloridate.
What is the SMILES notation for [(2E)-2-ethenyl-4-methylpenta-2,4-dienyl] carbonochloridate?
The canonical SMILES for [(2E)-2-ethenyl-4-methylpenta-2,4-dienyl] carbonochloridate is C=C/C(=C\C(=C)C)COC(=O)Cl.
What is the InChIKey of [(2E)-2-ethenyl-4-methylpenta-2,4-dienyl] carbonochloridate?
The InChIKey is STIXPZCFKOKYOR-VMPITWQZSA-N. The full InChI is InChI=1S/C9H11ClO2/c1-4-8(5-7(2)3)6-12-9(10)11/h4-5H,1-2,6H2,3H3/b8-5+.
What are the key properties of [(2E)-2-ethenyl-4-methylpenta-2,4-dienyl] carbonochloridate?
[(2E)-2-ethenyl-4-methylpenta-2,4-dienyl] carbonochloridate has a molecular weight of 186.64 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-ethenyl-4-methylpenta-2,4-dienyl] carbonochloridate is sourced from PubChem (CID 162681527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).