2-chloro-3-dipropoxyphosphorylbuta-1,3-diene

C10H18ClO3P — CID 12506596

IUPAC2-chloro-3-dipropoxyphosphorylbuta-1,3-diene
SMILESC=C(Cl)C(=C)P(=O)(OCCC)OCCC
InChIInChI=1S/C10H18ClO3P/c1-5-7-13-15(12,14-8-6-2)10(4)9(3)11/h3-8H2,1-2H3
InChIKeyTVCSRLOJBRYPNK-UHFFFAOYSA-N
MW252.68 g/mol
LogP4.30
Rot. Bonds8

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

2-chloro-3-dipropoxyphosphorylbuta-1,3-diene (PubChem CID 12506596) has the molecular formula C10H18ClO3P and a molecular weight of 252.68 g/mol. Its IUPAC name is 2-chloro-3-dipropoxyphosphorylbuta-1,3-diene.

Molecular Properties

Compound Name2-chloro-3-dipropoxyphosphorylbuta-1,3-diene
PubChem CID12506596
Molecular FormulaC10H18ClO3P
Molecular Weight252.68 g/mol
Exact Mass252.07
IUPAC Name2-chloro-3-dipropoxyphosphorylbuta-1,3-diene
SMILESC=C(Cl)C(=C)P(=O)(OCCC)OCCC
InChIInChI=1S/C10H18ClO3P/c1-5-7-13-15(12,14-8-6-2)10(4)9(3)11/h3-8H2,1-2H3
InChIKeyTVCSRLOJBRYPNK-UHFFFAOYSA-N
XLogP4.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.68
LogP ≤ 54.30
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'}

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Related Compounds

(1Z,3E)-1-chloro-1-diethoxyphosphorylpenta-1,3-diene
CID 10776355
(Z)-1-chloro-1-diethoxyphosphorylprop-1-ene
CID 10798622
1-Chloro-1-diethoxyphosphoryl-3-methylbuta-1,2-diene
CID 11020980
2-[1-Chloroethenyl(propan-2-yloxy)phosphoryl]oxypropane
CID 85941489
((2E)-3-chlorobut-2-enyl)diethoxyphosphino-1-one
CID 5290270
Phaxhfhlsukqpn-uhfffaoysa-
CID 12506594
2-Chloro-3-diethoxyphosphorylbuta-1,3-diene
CID 12506595
(E)-1-chloro-1-diethoxyphosphorylprop-1-ene
CID 13613010
1-Chloro-1-diethoxyphosphorylbut-1-ene
CID 176894708
3-Chloro-1-diethoxyphosphorylbut-2-ene
CID 4641886
(E)-1-chloro-1-diethoxyphosphorylpent-1-ene
CID 10083031
2-Chloro-3-dibutoxyphosphorylbuta-1,3-diene
CID 12574696

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-dipropoxyphosphorylbuta-1,3-diene?
The IUPAC name of 2-chloro-3-dipropoxyphosphorylbuta-1,3-diene (CID 12506596) is 2-chloro-3-dipropoxyphosphorylbuta-1,3-diene.
What is the SMILES notation for 2-chloro-3-dipropoxyphosphorylbuta-1,3-diene?
The canonical SMILES for 2-chloro-3-dipropoxyphosphorylbuta-1,3-diene is C=C(Cl)C(=C)P(=O)(OCCC)OCCC.
What is the InChIKey of 2-chloro-3-dipropoxyphosphorylbuta-1,3-diene?
The InChIKey is TVCSRLOJBRYPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClO3P/c1-5-7-13-15(12,14-8-6-2)10(4)9(3)11/h3-8H2,1-2H3.
What are the key properties of 2-chloro-3-dipropoxyphosphorylbuta-1,3-diene?
2-chloro-3-dipropoxyphosphorylbuta-1,3-diene has a molecular weight of 252.68 g/mol, XLogP of 4.30, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-dipropoxyphosphorylbuta-1,3-diene is sourced from PubChem (CID 12506596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).