ethane;[(2E,4Z)-2-ethylhexa-2,4-dienyl] carbonochloridate

C13H25ClO2 — CID 143836421

IUPACethane;[(2E,4Z)-2-ethylhexa-2,4-dienyl] carbonochloridate
SMILESC/C=C\C=C(/CC)COC(=O)Cl.CC.CC
InChIInChI=1S/C9H13ClO2.2C2H6/c1-3-5-6-8(4-2)7-12-9(10)11;2*1-2/h3,5-6H,4,7H2,1-2H3;2*1-2H3/b5-3-,8-6+;;
InChIKeyHZKKSEBQHYTPBX-SENBWYCCSA-N
MW248.79 g/mol
LogP5.33
Rot. Bonds4

About ethane;[(2E,4Z)-2-ethylhexa-2,4-dienyl] carbonochloridate

ethane;[(2E,4Z)-2-ethylhexa-2,4-dienyl] carbonochloridate (PubChem CID 143836421) has the molecular formula C13H25ClO2 and a molecular weight of 248.79 g/mol. Its IUPAC name is ethane;[(2E,4Z)-2-ethylhexa-2,4-dienyl] carbonochloridate.

Molecular Properties

Compound Nameethane;[(2E,4Z)-2-ethylhexa-2,4-dienyl] carbonochloridate
PubChem CID143836421
Molecular FormulaC13H25ClO2
Molecular Weight248.79 g/mol
Exact Mass248.15
IUPAC Nameethane;[(2E,4Z)-2-ethylhexa-2,4-dienyl] carbonochloridate
SMILESC/C=C\C=C(/CC)COC(=O)Cl.CC.CC
InChIInChI=1S/C9H13ClO2.2C2H6/c1-3-5-6-8(4-2)7-12-9(10)11;2*1-2/h3,5-6H,4,7H2,1-2H3;2*1-2H3/b5-3-,8-6+;;
InChIKeyHZKKSEBQHYTPBX-SENBWYCCSA-N
XLogP5.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.79
LogP ≤ 55.33
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 ethane;[(2E,4Z)-2-ethylhexa-2,4-dienyl] carbonochloridate?
The IUPAC name of ethane;[(2E,4Z)-2-ethylhexa-2,4-dienyl] carbonochloridate (CID 143836421) is ethane;[(2E,4Z)-2-ethylhexa-2,4-dienyl] carbonochloridate.
What is the SMILES notation for ethane;[(2E,4Z)-2-ethylhexa-2,4-dienyl] carbonochloridate?
The canonical SMILES for ethane;[(2E,4Z)-2-ethylhexa-2,4-dienyl] carbonochloridate is C/C=C\C=C(/CC)COC(=O)Cl.CC.CC.
What is the InChIKey of ethane;[(2E,4Z)-2-ethylhexa-2,4-dienyl] carbonochloridate?
The InChIKey is HZKKSEBQHYTPBX-SENBWYCCSA-N. The full InChI is InChI=1S/C9H13ClO2.2C2H6/c1-3-5-6-8(4-2)7-12-9(10)11;2*1-2/h3,5-6H,4,7H2,1-2H3;2*1-2H3/b5-3-,8-6+;;.
What are the key properties of ethane;[(2E,4Z)-2-ethylhexa-2,4-dienyl] carbonochloridate?
ethane;[(2E,4Z)-2-ethylhexa-2,4-dienyl] carbonochloridate has a molecular weight of 248.79 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[(2E,4Z)-2-ethylhexa-2,4-dienyl] carbonochloridate is sourced from PubChem (CID 143836421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).