4-[butoxy(chloro)phosphoryl]oxy-2-methylbut-1-ene

C9H18ClO3P — CID 14086642

IUPAC4-[butoxy(chloro)phosphoryl]oxy-2-methylbut-1-ene
SMILESC=C(C)CCOP(=O)(Cl)OCCCC
InChIInChI=1S/C9H18ClO3P/c1-4-5-7-12-14(10,11)13-8-6-9(2)3/h2,4-8H2,1,3H3
InChIKeyGYCBQWGHWLYEOR-UHFFFAOYSA-N
MW240.67 g/mol
LogP4.13
Rot. Bonds8

About 4-[butoxy(chloro)phosphoryl]oxy-2-methylbut-1-ene

4-[butoxy(chloro)phosphoryl]oxy-2-methylbut-1-ene (PubChem CID 14086642) has the molecular formula C9H18ClO3P and a molecular weight of 240.67 g/mol. Its IUPAC name is 4-[butoxy(chloro)phosphoryl]oxy-2-methylbut-1-ene.

Molecular Properties

Compound Name4-[butoxy(chloro)phosphoryl]oxy-2-methylbut-1-ene
PubChem CID14086642
Molecular FormulaC9H18ClO3P
Molecular Weight240.67 g/mol
Exact Mass240.07
IUPAC Name4-[butoxy(chloro)phosphoryl]oxy-2-methylbut-1-ene
SMILESC=C(C)CCOP(=O)(Cl)OCCCC
InChIInChI=1S/C9H18ClO3P/c1-4-5-7-12-14(10,11)13-8-6-9(2)3/h2,4-8H2,1,3H3
InChIKeyGYCBQWGHWLYEOR-UHFFFAOYSA-N
XLogP4.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.67
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[butoxy(chloro)phosphoryl]oxy-2-methylbut-1-ene?
The IUPAC name of 4-[butoxy(chloro)phosphoryl]oxy-2-methylbut-1-ene (CID 14086642) is 4-[butoxy(chloro)phosphoryl]oxy-2-methylbut-1-ene.
What is the SMILES notation for 4-[butoxy(chloro)phosphoryl]oxy-2-methylbut-1-ene?
The canonical SMILES for 4-[butoxy(chloro)phosphoryl]oxy-2-methylbut-1-ene is C=C(C)CCOP(=O)(Cl)OCCCC.
What is the InChIKey of 4-[butoxy(chloro)phosphoryl]oxy-2-methylbut-1-ene?
The InChIKey is GYCBQWGHWLYEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClO3P/c1-4-5-7-12-14(10,11)13-8-6-9(2)3/h2,4-8H2,1,3H3.
What are the key properties of 4-[butoxy(chloro)phosphoryl]oxy-2-methylbut-1-ene?
4-[butoxy(chloro)phosphoryl]oxy-2-methylbut-1-ene has a molecular weight of 240.67 g/mol, XLogP of 4.13, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butoxy(chloro)phosphoryl]oxy-2-methylbut-1-ene is sourced from PubChem (CID 14086642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).