(E,6E)-1-chloro-6-(diethoxyphosphorylmethylidene)undec-4-ene

C16H30ClO3P — CID 11209910

IUPAC(E,6E)-1-chloro-6-(diethoxyphosphorylmethylidene)undec-4-ene
SMILESCCCCCC(/C=C/CCCCl)=C\P(=O)(OCC)OCC
InChIInChI=1S/C16H30ClO3P/c1-4-7-9-12-16(13-10-8-11-14-17)15-21(18,19-5-2)20-6-3/h10,13,15H,4-9,11-12,14H2,1-3H3/b13-10+,16-15+
InChIKeyXVOURPUFLBQGTP-ZVRISXNUSA-N
MW336.84 g/mol
LogP6.29
Rot. Bonds13

About (E,6E)-1-chloro-6-(diethoxyphosphorylmethylidene)undec-4-ene

(E,6E)-1-chloro-6-(diethoxyphosphorylmethylidene)undec-4-ene (PubChem CID 11209910) has the molecular formula C16H30ClO3P and a molecular weight of 336.84 g/mol. Its IUPAC name is (E,6E)-1-chloro-6-(diethoxyphosphorylmethylidene)undec-4-ene.

Molecular Properties

Compound Name(E,6E)-1-chloro-6-(diethoxyphosphorylmethylidene)undec-4-ene
PubChem CID11209910
Molecular FormulaC16H30ClO3P
Molecular Weight336.84 g/mol
Exact Mass336.16
IUPAC Name(E,6E)-1-chloro-6-(diethoxyphosphorylmethylidene)undec-4-ene
SMILESCCCCCC(/C=C/CCCCl)=C\P(=O)(OCC)OCC
InChIInChI=1S/C16H30ClO3P/c1-4-7-9-12-16(13-10-8-11-14-17)15-21(18,19-5-2)20-6-3/h10,13,15H,4-9,11-12,14H2,1-3H3/b13-10+,16-15+
InChIKeyXVOURPUFLBQGTP-ZVRISXNUSA-N
XLogP6.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.84
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4E,6Z)-1-chloro-6-diethoxyphosphoryldodeca-4,6-diene
CID 11209911
2-Ethoxy-4-n-butyl-6-3-chlorpropyl-1,2-oxaphosphorin 2-oxide
CID 90019362
(3Z)-1-chloro-3-(diethoxyphosphorylmethylidene)cyclohexene
CID 10515790
(3E)-1-chloro-3-(diethoxyphosphorylmethylidene)cyclohexene
CID 10659311
(1Z,3E)-2-chloro-1-diethoxyphosphoryl-3-ethylpenta-1,3-diene
CID 12644830
(E)-4-[(Z)-1-chloro-2-diethoxyphosphorylethenyl]hept-3-ene
CID 12644835
1-[(Z)-1-chloro-2-dimethoxyphosphorylethenyl]cyclohexene
CID 12672248
1-[(Z)-1-chloro-2-diethoxyphosphorylethenyl]cyclohexene
CID 12672249
1-[(Z)-1-chloro-2-di(propan-2-yloxy)phosphorylethenyl]cyclohexene
CID 12672251
1-[(Z)-1-chloro-2-dibutoxyphosphorylethenyl]cyclohexene
CID 12672252
1-[1-Chloro-2-di(propan-2-yloxy)phosphorylethenyl]cyclohexene
CID 23265270
1-(1-Chloro-2-dipropoxyphosphorylethenyl)cyclohexene
CID 23265271

Frequently Asked Questions

What is the IUPAC name of (E,6E)-1-chloro-6-(diethoxyphosphorylmethylidene)undec-4-ene?
The IUPAC name of (E,6E)-1-chloro-6-(diethoxyphosphorylmethylidene)undec-4-ene (CID 11209910) is (E,6E)-1-chloro-6-(diethoxyphosphorylmethylidene)undec-4-ene.
What is the SMILES notation for (E,6E)-1-chloro-6-(diethoxyphosphorylmethylidene)undec-4-ene?
The canonical SMILES for (E,6E)-1-chloro-6-(diethoxyphosphorylmethylidene)undec-4-ene is CCCCCC(/C=C/CCCCl)=C\P(=O)(OCC)OCC.
What is the InChIKey of (E,6E)-1-chloro-6-(diethoxyphosphorylmethylidene)undec-4-ene?
The InChIKey is XVOURPUFLBQGTP-ZVRISXNUSA-N. The full InChI is InChI=1S/C16H30ClO3P/c1-4-7-9-12-16(13-10-8-11-14-17)15-21(18,19-5-2)20-6-3/h10,13,15H,4-9,11-12,14H2,1-3H3/b13-10+,16-15+.
What are the key properties of (E,6E)-1-chloro-6-(diethoxyphosphorylmethylidene)undec-4-ene?
(E,6E)-1-chloro-6-(diethoxyphosphorylmethylidene)undec-4-ene has a molecular weight of 336.84 g/mol, XLogP of 6.29, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6E)-1-chloro-6-(diethoxyphosphorylmethylidene)undec-4-ene is sourced from PubChem (CID 11209910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).