1-chloro-1-diethoxyphosphoryl-3-methylbuta-1,2-diene

C9H16ClO3P — CID 11020980

IUPAC1-chloro-1-diethoxyphosphoryl-3-methylbuta-1,2-diene
SMILESCCOP(=O)(OCC)C(Cl)=C=C(C)C
InChIInChI=1S/C9H16ClO3P/c1-5-12-14(11,13-6-2)9(10)7-8(3)4/h5-6H2,1-4H3
InChIKeyGBYYVOXEFVSMEN-UHFFFAOYSA-N
MW238.65 g/mol
LogP3.90
Rot. Bonds5

About 1-chloro-1-diethoxyphosphoryl-3-methylbuta-1,2-diene

1-chloro-1-diethoxyphosphoryl-3-methylbuta-1,2-diene (PubChem CID 11020980) has the molecular formula C9H16ClO3P and a molecular weight of 238.65 g/mol. Its IUPAC name is 1-chloro-1-diethoxyphosphoryl-3-methylbuta-1,2-diene.

Molecular Properties

Compound Name1-chloro-1-diethoxyphosphoryl-3-methylbuta-1,2-diene
PubChem CID11020980
Molecular FormulaC9H16ClO3P
Molecular Weight238.65 g/mol
Exact Mass238.05
IUPAC Name1-chloro-1-diethoxyphosphoryl-3-methylbuta-1,2-diene
SMILESCCOP(=O)(OCC)C(Cl)=C=C(C)C
InChIInChI=1S/C9H16ClO3P/c1-5-12-14(11,13-6-2)9(10)7-8(3)4/h5-6H2,1-4H3
InChIKeyGBYYVOXEFVSMEN-UHFFFAOYSA-N
XLogP3.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.65
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Chloro-1-diethoxyphosphoryl-3-methylpenta-1,2-diene
CID 134987925
2-Diethoxyphosphoryl-4-methylpenta-2,3-diene
CID 12863914
2-Chloro-3-dipropoxyphosphorylbuta-1,3-diene
CID 12506596
2-Chloro-1-diethoxyphosphoryl-3-methylbut-2-ene
CID 12599948
4-Chloro-1-diethoxyphosphoryl-3-methylbuta-1,2-diene
CID 11207164
2-Chloro-3-dibutoxyphosphorylbuta-1,3-diene
CID 12574696
3-Chloro-2-dipropoxyphosphoryl-4-methylpenta-1,3-diene
CID 12574698
3-Chloro-2-dibutoxyphosphoryl-4-methylpenta-1,3-diene
CID 12574699
2-Chloro-1-dipropoxyphosphoryl-3-methylbut-2-ene
CID 12599950
2-Chloro-1-di(propan-2-yloxy)phosphoryl-3-methylbut-2-ene
CID 12599951
2-Chloro-1-dipentoxyphosphoryl-3-methylbut-2-ene
CID 12599952
(E)-1-chloro-4-diethoxyphosphoryl-2,3-dimethylbut-2-ene
CID 14111810

Frequently Asked Questions

What is the IUPAC name of 1-chloro-1-diethoxyphosphoryl-3-methylbuta-1,2-diene?
The IUPAC name of 1-chloro-1-diethoxyphosphoryl-3-methylbuta-1,2-diene (CID 11020980) is 1-chloro-1-diethoxyphosphoryl-3-methylbuta-1,2-diene.
What is the SMILES notation for 1-chloro-1-diethoxyphosphoryl-3-methylbuta-1,2-diene?
The canonical SMILES for 1-chloro-1-diethoxyphosphoryl-3-methylbuta-1,2-diene is CCOP(=O)(OCC)C(Cl)=C=C(C)C.
What is the InChIKey of 1-chloro-1-diethoxyphosphoryl-3-methylbuta-1,2-diene?
The InChIKey is GBYYVOXEFVSMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClO3P/c1-5-12-14(11,13-6-2)9(10)7-8(3)4/h5-6H2,1-4H3.
What are the key properties of 1-chloro-1-diethoxyphosphoryl-3-methylbuta-1,2-diene?
1-chloro-1-diethoxyphosphoryl-3-methylbuta-1,2-diene has a molecular weight of 238.65 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1-diethoxyphosphoryl-3-methylbuta-1,2-diene is sourced from PubChem (CID 11020980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).