(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'}

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

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Related Compounds

4-chloro-1-ethoxy-3,5-dimethyl-2H-1lambda5-phosphinine 1-oxide
CID 372643
4-chloro-3,5-dimethyl-1-propoxy-2H-1lambda5-phosphinine 1-oxide
CID 372644
(1E,3E)-1-diethoxyphosphoryl-4,8-dimethylnona-1,3,7-triene
CID 11266150
(Z,4Z)-1-chloro-4-(diethoxyphosphorylmethylidene)-1,1,2-trifluorohex-2-ene
CID 102396372
(E,6E)-1-chloro-6-(diethoxyphosphorylmethylidene)undec-4-ene
CID 11209910
(4E,6E)-1-diethoxyphosphoryl-3,7,11-trimethyldodeca-1,2,4,6,10-pentaene
CID 9949744
Diethyl (4,8-dimethylnona-1,3,7-trien-1-yl)phosphonate
CID 71350134
1-Diethoxyphosphoryl-3,7,11-trimethyldodeca-1,2,4,6,10-pentaene
CID 85074235
1-Diethoxyphosphoryl-5,9-dimethyldeca-2,4,8-triene
CID 88785439
ethoxy-oxo-[(2E,4E,6E)-3,7,11-trimethyldodeca-2,4,6,10-tetraenyl]phosphanium
CID 89284186
(1E,3E,6E,10Z)-1-diethoxyphosphoryl-3,7-dimethyldodeca-1,3,6,10-tetraene
CID 89399061
2-Ethoxy-4-n-butyl-6-3-chlorpropyl-1,2-oxaphosphorin 2-oxide
CID 90019362

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).