[(Z,2E)-2-ethylidenehex-3-enyl] carbonochloridate

C9H13ClO2 — CID 142348195

IUPAC[(Z,2E)-2-ethylidenehex-3-enyl] carbonochloridate
SMILESC/C=C(\C=C/CC)COC(=O)Cl
InChIInChI=1S/C9H13ClO2/c1-3-5-6-8(4-2)7-12-9(10)11/h4-6H,3,7H2,1-2H3/b6-5-,8-4+
InChIKeyHBSDISKEIFXHFE-QNMAEOQASA-N
MW188.65 g/mol
LogP3.27
Rot. Bonds4

About [(Z,2E)-2-ethylidenehex-3-enyl] carbonochloridate

[(Z,2E)-2-ethylidenehex-3-enyl] carbonochloridate (PubChem CID 142348195) has the molecular formula C9H13ClO2 and a molecular weight of 188.65 g/mol. Its IUPAC name is [(Z,2E)-2-ethylidenehex-3-enyl] carbonochloridate.

Molecular Properties

Compound Name[(Z,2E)-2-ethylidenehex-3-enyl] carbonochloridate
PubChem CID142348195
Molecular FormulaC9H13ClO2
Molecular Weight188.65 g/mol
Exact Mass188.06
IUPAC Name[(Z,2E)-2-ethylidenehex-3-enyl] carbonochloridate
SMILESC/C=C(\C=C/CC)COC(=O)Cl
InChIInChI=1S/C9H13ClO2/c1-3-5-6-8(4-2)7-12-9(10)11/h4-6H,3,7H2,1-2H3/b6-5-,8-4+
InChIKeyHBSDISKEIFXHFE-QNMAEOQASA-N
XLogP3.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.65
LogP ≤ 53.27
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 [(Z,2E)-2-ethylidenehex-3-enyl] carbonochloridate?
The IUPAC name of [(Z,2E)-2-ethylidenehex-3-enyl] carbonochloridate (CID 142348195) is [(Z,2E)-2-ethylidenehex-3-enyl] carbonochloridate.
What is the SMILES notation for [(Z,2E)-2-ethylidenehex-3-enyl] carbonochloridate?
The canonical SMILES for [(Z,2E)-2-ethylidenehex-3-enyl] carbonochloridate is C/C=C(\C=C/CC)COC(=O)Cl.
What is the InChIKey of [(Z,2E)-2-ethylidenehex-3-enyl] carbonochloridate?
The InChIKey is HBSDISKEIFXHFE-QNMAEOQASA-N. The full InChI is InChI=1S/C9H13ClO2/c1-3-5-6-8(4-2)7-12-9(10)11/h4-6H,3,7H2,1-2H3/b6-5-,8-4+.
What are the key properties of [(Z,2E)-2-ethylidenehex-3-enyl] carbonochloridate?
[(Z,2E)-2-ethylidenehex-3-enyl] carbonochloridate has a molecular weight of 188.65 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,2E)-2-ethylidenehex-3-enyl] carbonochloridate is sourced from PubChem (CID 142348195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).