2-chloro-1-dipentoxyphosphoryl-3-methylbut-2-ene

C15H30ClO3P — CID 12599952

IUPAC2-chloro-1-dipentoxyphosphoryl-3-methylbut-2-ene
SMILESCCCCCOP(=O)(CC(Cl)=C(C)C)OCCCCC
InChIInChI=1S/C15H30ClO3P/c1-5-7-9-11-18-20(17,13-15(16)14(3)4)19-12-10-8-6-2/h5-13H2,1-4H3
InChIKeyQLEKAHWUAPBNSI-UHFFFAOYSA-N
MW324.83 g/mol
LogP6.13
Rot. Bonds12

About 2-chloro-1-dipentoxyphosphoryl-3-methylbut-2-ene

2-chloro-1-dipentoxyphosphoryl-3-methylbut-2-ene (PubChem CID 12599952) has the molecular formula C15H30ClO3P and a molecular weight of 324.83 g/mol. Its IUPAC name is 2-chloro-1-dipentoxyphosphoryl-3-methylbut-2-ene.

Molecular Properties

Compound Name2-chloro-1-dipentoxyphosphoryl-3-methylbut-2-ene
PubChem CID12599952
Molecular FormulaC15H30ClO3P
Molecular Weight324.83 g/mol
Exact Mass324.16
IUPAC Name2-chloro-1-dipentoxyphosphoryl-3-methylbut-2-ene
SMILESCCCCCOP(=O)(CC(Cl)=C(C)C)OCCCCC
InChIInChI=1S/C15H30ClO3P/c1-5-7-9-11-18-20(17,13-15(16)14(3)4)19-12-10-8-6-2/h5-13H2,1-4H3
InChIKeyQLEKAHWUAPBNSI-UHFFFAOYSA-N
XLogP6.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.83
LogP ≤ 56.13
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'}

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Related Compounds

1-Chloro-1-diethoxyphosphoryl-3-methylbuta-1,2-diene
CID 11020980
2-Chloro-1-diethoxyphosphoryl-3-methylbut-2-ene
CID 12599948
2-Chloro-1-dipropoxyphosphoryl-3-methylbut-2-ene
CID 12599950
2-Chloro-1-di(propan-2-yloxy)phosphoryl-3-methylbut-2-ene
CID 12599951
3,4-Dimethyl-1-pentoxy-2,5-dihydro-1lambda5-phosphole 1-oxide
CID 102496796

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-dipentoxyphosphoryl-3-methylbut-2-ene?
The IUPAC name of 2-chloro-1-dipentoxyphosphoryl-3-methylbut-2-ene (CID 12599952) is 2-chloro-1-dipentoxyphosphoryl-3-methylbut-2-ene.
What is the SMILES notation for 2-chloro-1-dipentoxyphosphoryl-3-methylbut-2-ene?
The canonical SMILES for 2-chloro-1-dipentoxyphosphoryl-3-methylbut-2-ene is CCCCCOP(=O)(CC(Cl)=C(C)C)OCCCCC.
What is the InChIKey of 2-chloro-1-dipentoxyphosphoryl-3-methylbut-2-ene?
The InChIKey is QLEKAHWUAPBNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30ClO3P/c1-5-7-9-11-18-20(17,13-15(16)14(3)4)19-12-10-8-6-2/h5-13H2,1-4H3.
What are the key properties of 2-chloro-1-dipentoxyphosphoryl-3-methylbut-2-ene?
2-chloro-1-dipentoxyphosphoryl-3-methylbut-2-ene has a molecular weight of 324.83 g/mol, XLogP of 6.13, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-dipentoxyphosphoryl-3-methylbut-2-ene is sourced from PubChem (CID 12599952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).