1-chloro-4-diethoxyphosphoryl-2-methylocta-2,3-diene

C13H24ClO3P — CID 12007355

IUPAC1-chloro-4-diethoxyphosphoryl-2-methylocta-2,3-diene
SMILESCCCCC(=C=C(C)CCl)P(=O)(OCC)OCC
InChIInChI=1S/C13H24ClO3P/c1-5-8-9-13(10-12(4)11-14)18(15,16-6-2)17-7-3/h5-9,11H2,1-4H3
InChIKeyCFEVQGMJMXYGDU-UHFFFAOYSA-N
MW294.76 g/mol
LogP5.11
Rot. Bonds9

About 1-chloro-4-diethoxyphosphoryl-2-methylocta-2,3-diene

1-chloro-4-diethoxyphosphoryl-2-methylocta-2,3-diene (PubChem CID 12007355) has the molecular formula C13H24ClO3P and a molecular weight of 294.76 g/mol. Its IUPAC name is 1-chloro-4-diethoxyphosphoryl-2-methylocta-2,3-diene.

Molecular Properties

Compound Name1-chloro-4-diethoxyphosphoryl-2-methylocta-2,3-diene
PubChem CID12007355
Molecular FormulaC13H24ClO3P
Molecular Weight294.76 g/mol
Exact Mass294.12
IUPAC Name1-chloro-4-diethoxyphosphoryl-2-methylocta-2,3-diene
SMILESCCCCC(=C=C(C)CCl)P(=O)(OCC)OCC
InChIInChI=1S/C13H24ClO3P/c1-5-8-9-13(10-12(4)11-14)18(15,16-6-2)17-7-3/h5-9,11H2,1-4H3
InChIKeyCFEVQGMJMXYGDU-UHFFFAOYSA-N
XLogP5.11
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 ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[Chloro(diethoxyphosphoryl)methylidene]cyclohexane
CID 10355595
1-Chloro-1-diethoxyphosphoryl-3-methylpenta-1,2-diene
CID 134987925
4-Chloro-2-diethoxyphosphorylbut-1-ene
CID 15751706
[Chloro(diethoxyphosphoryl)methylidene]cyclopentane
CID 10824734
(2-Chloro-2-diethoxyphosphorylethenylidene)cyclohexane
CID 134922007
4-Chloro-1-diethoxyphosphoryl-3-methylbuta-1,2-diene
CID 11207164
1-Chloro-4-diethoxyphosphoryl-2-methylhepta-2,3-diene
CID 11403261
1-Chloro-4-diethoxyphosphorylocta-2,3-diene
CID 11403262
(4Z)-1-chloro-4-(diethoxyphosphorylmethylidene)hexane
CID 11482578
1-Chloro-4-(diethoxyphosphorylmethylidene)hexane
CID 11712855
1-Chloro-4-diethoxyphosphoryl-2-methylnona-2,3-diene
CID 12007356
1-Chloro-4-dimethoxyphosphoryl-2,5,5-trimethylhexa-2,3-diene
CID 13528534

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-diethoxyphosphoryl-2-methylocta-2,3-diene?
The IUPAC name of 1-chloro-4-diethoxyphosphoryl-2-methylocta-2,3-diene (CID 12007355) is 1-chloro-4-diethoxyphosphoryl-2-methylocta-2,3-diene.
What is the SMILES notation for 1-chloro-4-diethoxyphosphoryl-2-methylocta-2,3-diene?
The canonical SMILES for 1-chloro-4-diethoxyphosphoryl-2-methylocta-2,3-diene is CCCCC(=C=C(C)CCl)P(=O)(OCC)OCC.
What is the InChIKey of 1-chloro-4-diethoxyphosphoryl-2-methylocta-2,3-diene?
The InChIKey is CFEVQGMJMXYGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24ClO3P/c1-5-8-9-13(10-12(4)11-14)18(15,16-6-2)17-7-3/h5-9,11H2,1-4H3.
What are the key properties of 1-chloro-4-diethoxyphosphoryl-2-methylocta-2,3-diene?
1-chloro-4-diethoxyphosphoryl-2-methylocta-2,3-diene has a molecular weight of 294.76 g/mol, XLogP of 5.11, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-diethoxyphosphoryl-2-methylocta-2,3-diene is sourced from PubChem (CID 12007355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).