butan-2-yl-dihydroxy-(2-oxopropyl)phosphanium

C7H16O3P+ — CID 90711892

IUPACbutan-2-yl-dihydroxy-(2-oxopropyl)phosphanium
SMILESCCC(C)[P+](O)(O)CC(C)=O
InChIInChI=1S/C7H16O3P/c1-4-7(3)11(9,10)5-6(2)8/h7,9-10H,4-5H2,1-3H3/q+1
InChIKeyZIJSZZVAXKVHSM-UHFFFAOYSA-N
MW179.18 g/mol
LogP1.21
Rot. Bonds4

About butan-2-yl-dihydroxy-(2-oxopropyl)phosphanium

butan-2-yl-dihydroxy-(2-oxopropyl)phosphanium (PubChem CID 90711892) has the molecular formula C7H16O3P+ and a molecular weight of 179.18 g/mol. Its IUPAC name is butan-2-yl-dihydroxy-(2-oxopropyl)phosphanium.

Molecular Properties

Compound Namebutan-2-yl-dihydroxy-(2-oxopropyl)phosphanium
PubChem CID90711892
Molecular FormulaC7H16O3P+
Molecular Weight179.18 g/mol
Exact Mass179.08
IUPAC Namebutan-2-yl-dihydroxy-(2-oxopropyl)phosphanium
SMILESCCC(C)[P+](O)(O)CC(C)=O
InChIInChI=1S/C7H16O3P/c1-4-7(3)11(9,10)5-6(2)8/h7,9-10H,4-5H2,1-3H3/q+1
InChIKeyZIJSZZVAXKVHSM-UHFFFAOYSA-N
XLogP1.21
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-5-methylheptan-2-one
CID 57287974
acetic acid;bis(butan-2-ol)
CID 139558658
butan-2-one;pentan-3-ol
CID 159181592
4-methylpentan-2-one;propane
CID 22138072
bis(butan-2-ol);3-oxobutanoic acid
CID 87251027
(4R,6R)-4,6-dimethyloctan-2-one
CID 15199451
(4R,6R)-4,6-dihydroxyoctan-2-one
CID 58846635
4,7-dimethylnonan-2-one
CID 87291820
butan-2-one;ethane;2-methylpropane
CID 145444223
acetic acid;2-methylbutane
CID 172862544
(5S)-5-hydroxyhexan-2-one
CID 11491928
4-(butan-2-yldisulfanyl)pentan-2-one
CID 162715141

Frequently Asked Questions

What is the IUPAC name of butan-2-yl-dihydroxy-(2-oxopropyl)phosphanium?
The IUPAC name of butan-2-yl-dihydroxy-(2-oxopropyl)phosphanium (CID 90711892) is butan-2-yl-dihydroxy-(2-oxopropyl)phosphanium.
What is the SMILES notation for butan-2-yl-dihydroxy-(2-oxopropyl)phosphanium?
The canonical SMILES for butan-2-yl-dihydroxy-(2-oxopropyl)phosphanium is CCC(C)[P+](O)(O)CC(C)=O.
What is the InChIKey of butan-2-yl-dihydroxy-(2-oxopropyl)phosphanium?
The InChIKey is ZIJSZZVAXKVHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O3P/c1-4-7(3)11(9,10)5-6(2)8/h7,9-10H,4-5H2,1-3H3/q+1.
What are the key properties of butan-2-yl-dihydroxy-(2-oxopropyl)phosphanium?
butan-2-yl-dihydroxy-(2-oxopropyl)phosphanium has a molecular weight of 179.18 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl-dihydroxy-(2-oxopropyl)phosphanium is sourced from PubChem (CID 90711892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).