butan-2-yloxy(1-chlorobut-1-en-2-yl)phosphinic acid

C8H16ClO3P — CID 173458980

IUPACbutan-2-yloxy(1-chlorobut-1-en-2-yl)phosphinic acid
SMILESCCC(=CCl)P(=O)(O)OC(C)CC
InChIInChI=1S/C8H16ClO3P/c1-4-7(3)12-13(10,11)8(5-2)6-9/h6-7H,4-5H2,1-3H3,(H,10,11)
InChIKeyHZIZRQKARUVNSO-UHFFFAOYSA-N
MW226.64 g/mol
LogP3.48
Rot. Bonds5

About butan-2-yloxy(1-chlorobut-1-en-2-yl)phosphinic acid

butan-2-yloxy(1-chlorobut-1-en-2-yl)phosphinic acid (PubChem CID 173458980) has the molecular formula C8H16ClO3P and a molecular weight of 226.64 g/mol. Its IUPAC name is butan-2-yloxy(1-chlorobut-1-en-2-yl)phosphinic acid.

Molecular Properties

Compound Namebutan-2-yloxy(1-chlorobut-1-en-2-yl)phosphinic acid
PubChem CID173458980
Molecular FormulaC8H16ClO3P
Molecular Weight226.64 g/mol
Exact Mass226.05
IUPAC Namebutan-2-yloxy(1-chlorobut-1-en-2-yl)phosphinic acid
SMILESCCC(=CCl)P(=O)(O)OC(C)CC
InChIInChI=1S/C8H16ClO3P/c1-4-7(3)12-13(10,11)8(5-2)6-9/h6-7H,4-5H2,1-3H3,(H,10,11)
InChIKeyHZIZRQKARUVNSO-UHFFFAOYSA-N
XLogP3.48
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.64
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Bis(2-chloro-1-methylethyl) isopropenylphosphonate
CID 247502
4-Chloro-2-diethoxyphosphorylbut-1-ene
CID 15751706
(E)-3-chloro-1-diethoxyphosphorylbut-1-ene
CID 14111830
4-Chloro-2-di(propan-2-yloxy)phosphorylbut-1-ene
CID 164665482
3-Chloro-2-di(propan-2-yloxy)phosphorylprop-1-ene
CID 156773784
Butan-2-yloxy-(3-chloro-2-methylprop-2-enyl)phosphinic acid
CID 173458856
(E)-1-chloro-4-diethoxyphosphorylbut-1-ene
CID 12489043
5-Chloro-2-di(propan-2-yloxy)phosphorylpent-1-ene
CID 44515128
Dipropan-2-yl (3-chloroprop-2-en-1-yl)phosphonate
CID 71365039
(2S)-1-chloro-2-[[(2S)-1-chloropropan-2-yl]oxy-prop-1-en-2-ylphosphoryl]oxypropane
CID 92160160
(2S)-1-chloro-2-[[(2R)-1-chloropropan-2-yl]oxy-prop-1-en-2-ylphosphoryl]oxypropane
CID 92160161
(2R)-1-chloro-2-[[(2R)-1-chloropropan-2-yl]oxy-prop-1-en-2-ylphosphoryl]oxypropane
CID 92160162

Frequently Asked Questions

What is the IUPAC name of butan-2-yloxy(1-chlorobut-1-en-2-yl)phosphinic acid?
The IUPAC name of butan-2-yloxy(1-chlorobut-1-en-2-yl)phosphinic acid (CID 173458980) is butan-2-yloxy(1-chlorobut-1-en-2-yl)phosphinic acid.
What is the SMILES notation for butan-2-yloxy(1-chlorobut-1-en-2-yl)phosphinic acid?
The canonical SMILES for butan-2-yloxy(1-chlorobut-1-en-2-yl)phosphinic acid is CCC(=CCl)P(=O)(O)OC(C)CC.
What is the InChIKey of butan-2-yloxy(1-chlorobut-1-en-2-yl)phosphinic acid?
The InChIKey is HZIZRQKARUVNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16ClO3P/c1-4-7(3)12-13(10,11)8(5-2)6-9/h6-7H,4-5H2,1-3H3,(H,10,11).
What are the key properties of butan-2-yloxy(1-chlorobut-1-en-2-yl)phosphinic acid?
butan-2-yloxy(1-chlorobut-1-en-2-yl)phosphinic acid has a molecular weight of 226.64 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yloxy(1-chlorobut-1-en-2-yl)phosphinic acid is sourced from PubChem (CID 173458980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).