2-chloro-3-dibutoxyphosphorylbuta-1,3-diene

C12H22ClO3P — CID 12574696

IUPAC2-chloro-3-dibutoxyphosphorylbuta-1,3-diene
SMILESC=C(Cl)C(=C)P(=O)(OCCCC)OCCCC
InChIInChI=1S/C12H22ClO3P/c1-5-7-9-15-17(14,12(4)11(3)13)16-10-8-6-2/h3-10H2,1-2H3
InChIKeyRHGQCUFHJQBOLX-UHFFFAOYSA-N
MW280.73 g/mol
LogP5.08
Rot. Bonds10

About 2-chloro-3-dibutoxyphosphorylbuta-1,3-diene

2-chloro-3-dibutoxyphosphorylbuta-1,3-diene (PubChem CID 12574696) has the molecular formula C12H22ClO3P and a molecular weight of 280.73 g/mol. Its IUPAC name is 2-chloro-3-dibutoxyphosphorylbuta-1,3-diene.

Molecular Properties

Compound Name2-chloro-3-dibutoxyphosphorylbuta-1,3-diene
PubChem CID12574696
Molecular FormulaC12H22ClO3P
Molecular Weight280.73 g/mol
Exact Mass280.10
IUPAC Name2-chloro-3-dibutoxyphosphorylbuta-1,3-diene
SMILESC=C(Cl)C(=C)P(=O)(OCCCC)OCCCC
InChIInChI=1S/C12H22ClO3P/c1-5-7-9-15-17(14,12(4)11(3)13)16-10-8-6-2/h3-10H2,1-2H3
InChIKeyRHGQCUFHJQBOLX-UHFFFAOYSA-N
XLogP5.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.73
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Chloro-1-diethoxyphosphoryl-3-methylbuta-1,2-diene
CID 11020980
1-[butoxy-[(Z)-1,2-dichloroethenyl]phosphoryl]oxybutane
CID 13501749
2-[1-Chloroethenyl(propan-2-yloxy)phosphoryl]oxypropane
CID 85941489
1-[butoxy-[(E)-1,2-dichloroethenyl]phosphoryl]oxybutane
CID 135003535
2-Chloro-3-diethoxyphosphorylbuta-1,3-diene
CID 12506595
2-Chloro-3-dipropoxyphosphorylbuta-1,3-diene
CID 12506596
1-Chloro-1-diethoxyphosphorylbut-1-ene
CID 176894708
3-Chloro-2-dipropoxyphosphoryl-4-methylpenta-1,3-diene
CID 12574698
3-Chloro-2-dibutoxyphosphoryl-4-methylpenta-1,3-diene
CID 12574699
(1Z)-1,2-dichloro-3-diethoxyphosphorylbuta-1,3-diene
CID 12691473
(1Z)-1,2-dichloro-3-dibutoxyphosphorylbuta-1,3-diene
CID 12691479
(Z)-1-chloro-1-diethoxyphosphorylbut-1-ene
CID 13613011

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-dibutoxyphosphorylbuta-1,3-diene?
The IUPAC name of 2-chloro-3-dibutoxyphosphorylbuta-1,3-diene (CID 12574696) is 2-chloro-3-dibutoxyphosphorylbuta-1,3-diene.
What is the SMILES notation for 2-chloro-3-dibutoxyphosphorylbuta-1,3-diene?
The canonical SMILES for 2-chloro-3-dibutoxyphosphorylbuta-1,3-diene is C=C(Cl)C(=C)P(=O)(OCCCC)OCCCC.
What is the InChIKey of 2-chloro-3-dibutoxyphosphorylbuta-1,3-diene?
The InChIKey is RHGQCUFHJQBOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClO3P/c1-5-7-9-15-17(14,12(4)11(3)13)16-10-8-6-2/h3-10H2,1-2H3.
What are the key properties of 2-chloro-3-dibutoxyphosphorylbuta-1,3-diene?
2-chloro-3-dibutoxyphosphorylbuta-1,3-diene has a molecular weight of 280.73 g/mol, XLogP of 5.08, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-dibutoxyphosphorylbuta-1,3-diene is sourced from PubChem (CID 12574696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).