3-methylbutyl acetate;oxophosphanium

C7H16O3P+ — CID 159706016

IUPAC3-methylbutyl acetate;oxophosphanium
SMILESCC(=O)OCCC(C)C.O=[PH2+]
InChIInChI=1S/C7H14O2.H2OP/c1-6(2)4-5-9-7(3)8;1-2/h6H,4-5H2,1-3H3;2H2/q;+1
InChIKeyAKPIVJKTWAVIRP-UHFFFAOYSA-N
MW179.18 g/mol
LogP1.80
Rot. Bonds3

About 3-methylbutyl acetate;oxophosphanium

3-methylbutyl acetate;oxophosphanium (PubChem CID 159706016) has the molecular formula C7H16O3P+ and a molecular weight of 179.18 g/mol. Its IUPAC name is 3-methylbutyl acetate;oxophosphanium.

Molecular Properties

Compound Name3-methylbutyl acetate;oxophosphanium
PubChem CID159706016
Molecular FormulaC7H16O3P+
Molecular Weight179.18 g/mol
Exact Mass179.08
IUPAC Name3-methylbutyl acetate;oxophosphanium
SMILESCC(=O)OCCC(C)C.O=[PH2+]
InChIInChI=1S/C7H14O2.H2OP/c1-6(2)4-5-9-7(3)8;1-2/h6H,4-5H2,1-3H3;2H2/q;+1
InChIKeyAKPIVJKTWAVIRP-UHFFFAOYSA-N
XLogP1.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

heptane;3-methylbutyl acetate
CID 89407384
ethyl 2-hydroxypropanoate;3-methylbutyl acetate
CID 159025256
acetaldehyde;ethyl acetate;3-methylbutyl acetate
CID 160802791
butan-1-ol;3-methylbutyl acetate
CID 159919407
6-methylheptyl acetate
CID 175958030
3-methylbutyl acetate;propyl 2,2-dimethylpropanoate
CID 174975748
calcium;3-methylbutyl acetate;bis(octadecanoate)
CID 174809454
2,5-dimethylhexyl acetate
CID 90020662
[4-hydroxy-3-(hydroxymethyl)butyl] acetate
CID 87761693
butyl acetate;3-methylbutan-1-ol
CID 160765473
2-acetyloxyethyl 6-methylheptanoate
CID 175452078
ethyl hexadecanoate;ethyl pentanoate;3-methylbutyl acetate
CID 159077552

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl acetate;oxophosphanium?
The IUPAC name of 3-methylbutyl acetate;oxophosphanium (CID 159706016) is 3-methylbutyl acetate;oxophosphanium.
What is the SMILES notation for 3-methylbutyl acetate;oxophosphanium?
The canonical SMILES for 3-methylbutyl acetate;oxophosphanium is CC(=O)OCCC(C)C.O=[PH2+].
What is the InChIKey of 3-methylbutyl acetate;oxophosphanium?
The InChIKey is AKPIVJKTWAVIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2.H2OP/c1-6(2)4-5-9-7(3)8;1-2/h6H,4-5H2,1-3H3;2H2/q;+1.
What are the key properties of 3-methylbutyl acetate;oxophosphanium?
3-methylbutyl acetate;oxophosphanium has a molecular weight of 179.18 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl acetate;oxophosphanium is sourced from PubChem (CID 159706016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).