(E)-4-[(Z)-1-chloro-2-diethoxyphosphorylethenyl]hept-3-ene

C13H24ClO3P — CID 12644835

IUPAC(E)-4-[(Z)-1-chloro-2-diethoxyphosphorylethenyl]hept-3-ene
SMILESCC/C=C(CCC)/C(Cl)=C/P(=O)(OCC)OCC
InChIInChI=1S/C13H24ClO3P/c1-5-9-12(10-6-2)13(14)11-18(15,16-7-3)17-8-4/h9,11H,5-8,10H2,1-4H3/b12-9+,13-11-
InChIKeyDNZKMRQGPNQHBI-NYGJOUKGSA-N
MW294.76 g/mol
LogP5.47
Rot. Bonds9

About (E)-4-[(Z)-1-chloro-2-diethoxyphosphorylethenyl]hept-3-ene

(E)-4-[(Z)-1-chloro-2-diethoxyphosphorylethenyl]hept-3-ene (PubChem CID 12644835) has the molecular formula C13H24ClO3P and a molecular weight of 294.76 g/mol. Its IUPAC name is (E)-4-[(Z)-1-chloro-2-diethoxyphosphorylethenyl]hept-3-ene.

Molecular Properties

Compound Name(E)-4-[(Z)-1-chloro-2-diethoxyphosphorylethenyl]hept-3-ene
PubChem CID12644835
Molecular FormulaC13H24ClO3P
Molecular Weight294.76 g/mol
Exact Mass294.12
IUPAC Name(E)-4-[(Z)-1-chloro-2-diethoxyphosphorylethenyl]hept-3-ene
SMILESCC/C=C(CCC)/C(Cl)=C/P(=O)(OCC)OCC
InChIInChI=1S/C13H24ClO3P/c1-5-9-12(10-6-2)13(14)11-18(15,16-7-3)17-8-4/h9,11H,5-8,10H2,1-4H3/b12-9+,13-11-
InChIKeyDNZKMRQGPNQHBI-NYGJOUKGSA-N
XLogP5.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.76
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[(Z)-1-chloro-2-diethoxyphosphorylethenyl]hept-3-ene?
The IUPAC name of (E)-4-[(Z)-1-chloro-2-diethoxyphosphorylethenyl]hept-3-ene (CID 12644835) is (E)-4-[(Z)-1-chloro-2-diethoxyphosphorylethenyl]hept-3-ene.
What is the SMILES notation for (E)-4-[(Z)-1-chloro-2-diethoxyphosphorylethenyl]hept-3-ene?
The canonical SMILES for (E)-4-[(Z)-1-chloro-2-diethoxyphosphorylethenyl]hept-3-ene is CC/C=C(CCC)/C(Cl)=C/P(=O)(OCC)OCC.
What is the InChIKey of (E)-4-[(Z)-1-chloro-2-diethoxyphosphorylethenyl]hept-3-ene?
The InChIKey is DNZKMRQGPNQHBI-NYGJOUKGSA-N. The full InChI is InChI=1S/C13H24ClO3P/c1-5-9-12(10-6-2)13(14)11-18(15,16-7-3)17-8-4/h9,11H,5-8,10H2,1-4H3/b12-9+,13-11-.
What are the key properties of (E)-4-[(Z)-1-chloro-2-diethoxyphosphorylethenyl]hept-3-ene?
(E)-4-[(Z)-1-chloro-2-diethoxyphosphorylethenyl]hept-3-ene has a molecular weight of 294.76 g/mol, XLogP of 5.47, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(Z)-1-chloro-2-diethoxyphosphorylethenyl]hept-3-ene is sourced from PubChem (CID 12644835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).