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

C14H26ClO3P — CID 12574699

IUPAC3-chloro-2-dibutoxyphosphoryl-4-methylpenta-1,3-diene
SMILESC=C(C(Cl)=C(C)C)P(=O)(OCCCC)OCCCC
InChIInChI=1S/C14H26ClO3P/c1-6-8-10-17-19(16,18-11-9-7-2)13(5)14(15)12(3)4/h5-11H2,1-4H3
InChIKeyUHJGTUQHYBJMBH-UHFFFAOYSA-N
MW308.79 g/mol
LogP5.86
Rot. Bonds10

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

3-chloro-2-dibutoxyphosphoryl-4-methylpenta-1,3-diene (PubChem CID 12574699) has the molecular formula C14H26ClO3P and a molecular weight of 308.79 g/mol. Its IUPAC name is 3-chloro-2-dibutoxyphosphoryl-4-methylpenta-1,3-diene.

Molecular Properties

Compound Name3-chloro-2-dibutoxyphosphoryl-4-methylpenta-1,3-diene
PubChem CID12574699
Molecular FormulaC14H26ClO3P
Molecular Weight308.79 g/mol
Exact Mass308.13
IUPAC Name3-chloro-2-dibutoxyphosphoryl-4-methylpenta-1,3-diene
SMILESC=C(C(Cl)=C(C)C)P(=O)(OCCCC)OCCCC
InChIInChI=1S/C14H26ClO3P/c1-6-8-10-17-19(16,18-11-9-7-2)13(5)14(15)12(3)4/h5-11H2,1-4H3
InChIKeyUHJGTUQHYBJMBH-UHFFFAOYSA-N
XLogP5.86
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.79
LogP ≤ 55.86
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-butoxy-4-chloro-3-methyl-2H-1lambda5-phosphinine 1-oxide
CID 370738
1-Chloro-1-diethoxyphosphoryl-3-methylbuta-1,2-diene
CID 11020980
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-dipropoxyphosphoryl-4-methylpenta-1,3-diene
CID 12574698
2-Chloro-1-dipropoxyphosphoryl-3-methylbut-2-ene
CID 12599950
(1Z)-2-chloro-1-diethoxyphosphoryl-3,4-dimethylpenta-1,3-diene
CID 12644832
[(1Z)-2-chloro-4-methylpenta-1,3-dienyl] diethyl phosphate
CID 57522996
Diethyl (2-chloro-3,4-dimethylpenta-1,3-dien-1-yl)phosphonate
CID 71321952
[(1E)-2-chloro-4-methylpenta-1,3-dienyl] diethyl phosphate
CID 102486550

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-dibutoxyphosphoryl-4-methylpenta-1,3-diene?
The IUPAC name of 3-chloro-2-dibutoxyphosphoryl-4-methylpenta-1,3-diene (CID 12574699) is 3-chloro-2-dibutoxyphosphoryl-4-methylpenta-1,3-diene.
What is the SMILES notation for 3-chloro-2-dibutoxyphosphoryl-4-methylpenta-1,3-diene?
The canonical SMILES for 3-chloro-2-dibutoxyphosphoryl-4-methylpenta-1,3-diene is C=C(C(Cl)=C(C)C)P(=O)(OCCCC)OCCCC.
What is the InChIKey of 3-chloro-2-dibutoxyphosphoryl-4-methylpenta-1,3-diene?
The InChIKey is UHJGTUQHYBJMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26ClO3P/c1-6-8-10-17-19(16,18-11-9-7-2)13(5)14(15)12(3)4/h5-11H2,1-4H3.
What are the key properties of 3-chloro-2-dibutoxyphosphoryl-4-methylpenta-1,3-diene?
3-chloro-2-dibutoxyphosphoryl-4-methylpenta-1,3-diene has a molecular weight of 308.79 g/mol, XLogP of 5.86, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-dibutoxyphosphoryl-4-methylpenta-1,3-diene is sourced from PubChem (CID 12574699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).