2-ethenylhexa-2,4-dienyl carbonochloridate

C9H11ClO2 — CID 91577270

IUPAC2-ethenylhexa-2,4-dienyl carbonochloridate
SMILESC=CC(=CC=CC)COC(=O)Cl
InChIInChI=1S/C9H11ClO2/c1-3-5-6-8(4-2)7-12-9(10)11/h3-6H,2,7H2,1H3
InChIKeyVBMBWHGQBRQWBH-UHFFFAOYSA-N
MW186.64 g/mol
LogP3.05
Rot. Bonds4

About 2-ethenylhexa-2,4-dienyl carbonochloridate

2-ethenylhexa-2,4-dienyl carbonochloridate (PubChem CID 91577270) has the molecular formula C9H11ClO2 and a molecular weight of 186.64 g/mol. Its IUPAC name is 2-ethenylhexa-2,4-dienyl carbonochloridate.

Molecular Properties

Compound Name2-ethenylhexa-2,4-dienyl carbonochloridate
PubChem CID91577270
Molecular FormulaC9H11ClO2
Molecular Weight186.64 g/mol
Exact Mass186.04
IUPAC Name2-ethenylhexa-2,4-dienyl carbonochloridate
SMILESC=CC(=CC=CC)COC(=O)Cl
InChIInChI=1S/C9H11ClO2/c1-3-5-6-8(4-2)7-12-9(10)11/h3-6H,2,7H2,1H3
InChIKeyVBMBWHGQBRQWBH-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 2-ethenylhexa-2,4-dienyl carbonochloridate?
The IUPAC name of 2-ethenylhexa-2,4-dienyl carbonochloridate (CID 91577270) is 2-ethenylhexa-2,4-dienyl carbonochloridate.
What is the SMILES notation for 2-ethenylhexa-2,4-dienyl carbonochloridate?
The canonical SMILES for 2-ethenylhexa-2,4-dienyl carbonochloridate is C=CC(=CC=CC)COC(=O)Cl.
What is the InChIKey of 2-ethenylhexa-2,4-dienyl carbonochloridate?
The InChIKey is VBMBWHGQBRQWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClO2/c1-3-5-6-8(4-2)7-12-9(10)11/h3-6H,2,7H2,1H3.
What are the key properties of 2-ethenylhexa-2,4-dienyl carbonochloridate?
2-ethenylhexa-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 2-ethenylhexa-2,4-dienyl carbonochloridate is sourced from PubChem (CID 91577270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).