[(3Z)-2-methylidenehexa-3,5-dienyl] carbonochloridate

C8H9ClO2 — CID 148937435

IUPAC[(3Z)-2-methylidenehexa-3,5-dienyl] carbonochloridate
SMILESC=C/C=C\C(=C)COC(=O)Cl
InChIInChI=1S/C8H9ClO2/c1-3-4-5-7(2)6-11-8(9)10/h3-5H,1-2,6H2/b5-4-
InChIKeyPNFSDSPJSLNUHY-PLNGDYQASA-N
MW172.61 g/mol
LogP2.66
Rot. Bonds4

About [(3Z)-2-methylidenehexa-3,5-dienyl] carbonochloridate

[(3Z)-2-methylidenehexa-3,5-dienyl] carbonochloridate (PubChem CID 148937435) has the molecular formula C8H9ClO2 and a molecular weight of 172.61 g/mol. Its IUPAC name is [(3Z)-2-methylidenehexa-3,5-dienyl] carbonochloridate.

Molecular Properties

Compound Name[(3Z)-2-methylidenehexa-3,5-dienyl] carbonochloridate
PubChem CID148937435
Molecular FormulaC8H9ClO2
Molecular Weight172.61 g/mol
Exact Mass172.03
IUPAC Name[(3Z)-2-methylidenehexa-3,5-dienyl] carbonochloridate
SMILESC=C/C=C\C(=C)COC(=O)Cl
InChIInChI=1S/C8H9ClO2/c1-3-4-5-7(2)6-11-8(9)10/h3-5H,1-2,6H2/b5-4-
InChIKeyPNFSDSPJSLNUHY-PLNGDYQASA-N
XLogP2.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.61
LogP ≤ 52.66
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 [(3Z)-2-methylidenehexa-3,5-dienyl] carbonochloridate?
The IUPAC name of [(3Z)-2-methylidenehexa-3,5-dienyl] carbonochloridate (CID 148937435) is [(3Z)-2-methylidenehexa-3,5-dienyl] carbonochloridate.
What is the SMILES notation for [(3Z)-2-methylidenehexa-3,5-dienyl] carbonochloridate?
The canonical SMILES for [(3Z)-2-methylidenehexa-3,5-dienyl] carbonochloridate is C=C/C=C\C(=C)COC(=O)Cl.
What is the InChIKey of [(3Z)-2-methylidenehexa-3,5-dienyl] carbonochloridate?
The InChIKey is PNFSDSPJSLNUHY-PLNGDYQASA-N. The full InChI is InChI=1S/C8H9ClO2/c1-3-4-5-7(2)6-11-8(9)10/h3-5H,1-2,6H2/b5-4-.
What are the key properties of [(3Z)-2-methylidenehexa-3,5-dienyl] carbonochloridate?
[(3Z)-2-methylidenehexa-3,5-dienyl] carbonochloridate has a molecular weight of 172.61 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z)-2-methylidenehexa-3,5-dienyl] carbonochloridate is sourced from PubChem (CID 148937435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).