[3-methylpentanoyloxy(phosphanyl)methyl]phosphanium

C7H17O2P2+ — CID 59064750

IUPAC[3-methylpentanoyloxy(phosphanyl)methyl]phosphanium
SMILESCCC(C)CC(=O)OC(P)[PH3+]
InChIInChI=1S/C7H16O2P2/c1-3-5(2)4-6(8)9-7(10)11/h5,7H,3-4,10-11H2,1-2H3/p+1
InChIKeyGNFKPUCZIGJGEW-UHFFFAOYSA-O
MW195.16 g/mol
LogP1.73
Rot. Bonds4

About [3-methylpentanoyloxy(phosphanyl)methyl]phosphanium

[3-methylpentanoyloxy(phosphanyl)methyl]phosphanium (PubChem CID 59064750) has the molecular formula C7H17O2P2+ and a molecular weight of 195.16 g/mol. Its IUPAC name is [3-methylpentanoyloxy(phosphanyl)methyl]phosphanium.

Molecular Properties

Compound Name[3-methylpentanoyloxy(phosphanyl)methyl]phosphanium
PubChem CID59064750
Molecular FormulaC7H17O2P2+
Molecular Weight195.16 g/mol
Exact Mass195.07
IUPAC Name[3-methylpentanoyloxy(phosphanyl)methyl]phosphanium
SMILESCCC(C)CC(=O)OC(P)[PH3+]
InChIInChI=1S/C7H16O2P2/c1-3-5(2)4-6(8)9-7(10)11/h5,7H,3-4,10-11H2,1-2H3/p+1
InChIKeyGNFKPUCZIGJGEW-UHFFFAOYSA-O
XLogP1.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.16
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Methyl 3-methylpentanoate
CID 519891
(s)-3-Methylvaleric acid methyl ester
CID 12524082
methyl (3R)-3-methylpentanoate
CID 11099291
Methyl 2-ethyl-2-phosphanylbutanoate
CID 23023691
Methyl 3-ethylpentanoate
CID 58960730
Methyl 4,4-bis(phosphanyl)pentanoate
CID 60038366
Ethyl 3-ethyl-2-phosphanylpentanoate
CID 88514515
Methane;methyl 3-methylpentanoate
CID 160534484
Methane;methyl 3-methylpentanoate
CID 161365699
Ethane;methyl 3-methylpentanoate
CID 163292805
Phosphanylmethyl 2-ethylbutanoate
CID 174302965
Ethyl 3-ethyl-3-phosphanylpentanoate
CID 174564055

Frequently Asked Questions

What is the IUPAC name of [3-methylpentanoyloxy(phosphanyl)methyl]phosphanium?
The IUPAC name of [3-methylpentanoyloxy(phosphanyl)methyl]phosphanium (CID 59064750) is [3-methylpentanoyloxy(phosphanyl)methyl]phosphanium.
What is the SMILES notation for [3-methylpentanoyloxy(phosphanyl)methyl]phosphanium?
The canonical SMILES for [3-methylpentanoyloxy(phosphanyl)methyl]phosphanium is CCC(C)CC(=O)OC(P)[PH3+].
What is the InChIKey of [3-methylpentanoyloxy(phosphanyl)methyl]phosphanium?
The InChIKey is GNFKPUCZIGJGEW-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H16O2P2/c1-3-5(2)4-6(8)9-7(10)11/h5,7H,3-4,10-11H2,1-2H3/p+1.
What are the key properties of [3-methylpentanoyloxy(phosphanyl)methyl]phosphanium?
[3-methylpentanoyloxy(phosphanyl)methyl]phosphanium has a molecular weight of 195.16 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methylpentanoyloxy(phosphanyl)methyl]phosphanium is sourced from PubChem (CID 59064750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).