3-chloro-2-dipropoxyphosphoryl-4-methylpenta-1,3-diene

C12H22ClO3P — CID 12574698

IUPAC3-chloro-2-dipropoxyphosphoryl-4-methylpenta-1,3-diene
SMILESC=C(C(Cl)=C(C)C)P(=O)(OCCC)OCCC
InChIInChI=1S/C12H22ClO3P/c1-6-8-15-17(14,16-9-7-2)11(5)12(13)10(3)4/h5-9H2,1-4H3
InChIKeyFXYVLRTXTQMGCK-UHFFFAOYSA-N
MW280.73 g/mol
LogP5.08
Rot. Bonds8

About 3-chloro-2-dipropoxyphosphoryl-4-methylpenta-1,3-diene

3-chloro-2-dipropoxyphosphoryl-4-methylpenta-1,3-diene (PubChem CID 12574698) has the molecular formula C12H22ClO3P and a molecular weight of 280.73 g/mol. Its IUPAC name is 3-chloro-2-dipropoxyphosphoryl-4-methylpenta-1,3-diene.

Molecular Properties

Compound Name3-chloro-2-dipropoxyphosphoryl-4-methylpenta-1,3-diene
PubChem CID12574698
Molecular FormulaC12H22ClO3P
Molecular Weight280.73 g/mol
Exact Mass280.10
IUPAC Name3-chloro-2-dipropoxyphosphoryl-4-methylpenta-1,3-diene
SMILESC=C(C(Cl)=C(C)C)P(=O)(OCCC)OCCC
InChIInChI=1S/C12H22ClO3P/c1-6-8-15-17(14,16-9-7-2)11(5)12(13)10(3)4/h5-9H2,1-4H3
InChIKeyFXYVLRTXTQMGCK-UHFFFAOYSA-N
XLogP5.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-chloro-1-ethoxy-3-methyl-2H-1lambda5-phosphinine 1-oxide
CID 368399
4-chloro-3-methyl-1-propoxy-2H-1lambda5-phosphinine 1-oxide
CID 370737
1-butoxy-4-chloro-3-methyl-2H-1lambda5-phosphinine 1-oxide
CID 370738
(1Z,3E)-1-chloro-1-diethoxyphosphorylpenta-1,3-diene
CID 10776355
1-Chloro-1-diethoxyphosphoryl-3-methylbuta-1,2-diene
CID 11020980
3-Diethoxyphosphoryl-4-methylpenta-1,3-diene
CID 11106827
2-Chloro-3-diethoxyphosphorylbuta-1,3-diene
CID 12506595
2-Chloro-3-dipropoxyphosphorylbuta-1,3-diene
CID 12506596
Dfjwmlurzuoahk-uhfffaoysa-
CID 12571770
2-Chloro-1-diethoxyphosphoryl-3-methylbut-2-ene
CID 12599948
2-Chloro-3-dibutoxyphosphorylbuta-1,3-diene
CID 12574696
3-Chloro-2-dibutoxyphosphoryl-4-methylpenta-1,3-diene
CID 12574699

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-dipropoxyphosphoryl-4-methylpenta-1,3-diene?
The IUPAC name of 3-chloro-2-dipropoxyphosphoryl-4-methylpenta-1,3-diene (CID 12574698) is 3-chloro-2-dipropoxyphosphoryl-4-methylpenta-1,3-diene.
What is the SMILES notation for 3-chloro-2-dipropoxyphosphoryl-4-methylpenta-1,3-diene?
The canonical SMILES for 3-chloro-2-dipropoxyphosphoryl-4-methylpenta-1,3-diene is C=C(C(Cl)=C(C)C)P(=O)(OCCC)OCCC.
What is the InChIKey of 3-chloro-2-dipropoxyphosphoryl-4-methylpenta-1,3-diene?
The InChIKey is FXYVLRTXTQMGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClO3P/c1-6-8-15-17(14,16-9-7-2)11(5)12(13)10(3)4/h5-9H2,1-4H3.
What are the key properties of 3-chloro-2-dipropoxyphosphoryl-4-methylpenta-1,3-diene?
3-chloro-2-dipropoxyphosphoryl-4-methylpenta-1,3-diene has a molecular weight of 280.73 g/mol, XLogP of 5.08, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-dipropoxyphosphoryl-4-methylpenta-1,3-diene is sourced from PubChem (CID 12574698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).