2-methylpropyl acetate;hydrate

C6H14O3 — CID 86585368

IUPAC2-methylpropyl acetate;hydrate
SMILESCC(=O)OCC(C)C.O
InChIInChI=1S/C6H12O2.H2O/c1-5(2)4-8-6(3)7;/h5H,4H2,1-3H3;1H2
InChIKeyBOTAPQORJZUTIZ-UHFFFAOYSA-N
MW134.18 g/mol
LogP0.38
Rot. Bonds2

About 2-methylpropyl acetate;hydrate

2-methylpropyl acetate;hydrate (PubChem CID 86585368) has the molecular formula C6H14O3 and a molecular weight of 134.18 g/mol. Its IUPAC name is 2-methylpropyl acetate;hydrate.

Molecular Properties

Compound Name2-methylpropyl acetate;hydrate
PubChem CID86585368
Molecular FormulaC6H14O3
Molecular Weight134.18 g/mol
Exact Mass134.09
IUPAC Name2-methylpropyl acetate;hydrate
SMILESCC(=O)OCC(C)C.O
InChIInChI=1S/C6H12O2.H2O/c1-5(2)4-8-6(3)7;/h5H,4H2,1-3H3;1H2
InChIKeyBOTAPQORJZUTIZ-UHFFFAOYSA-N
XLogP0.38
TPSA57.80 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.18
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

dichloromethane;2-methylpropyl acetate
CID 174845885
2-acetyloxypropyl acetate;propan-2-one
CID 159489239
2,5-dimethylhexyl acetate
CID 90020662
2-methylpropyl acetate;toluene
CID 19602176
2-hydroxypropyl acetate;mercury
CID 174858394
(5-acetyloxy-2,4-dimethylpentyl) acetate
CID 22951898
[(2R,4R)-5-acetyloxy-2,4-dimethylpentyl] acetate
CID 10680239
2-chloropropyl acetate
CID 527885
2-cyanopropyl acetate
CID 86172500
2-(2-methylpropoxy)ethyl acetate
CID 520944
(2-cyano-4-methylpentyl) acetate
CID 536906
2-methylpropyl 4-acetyloxy-3-oxobutanoate
CID 139980601

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl acetate;hydrate?
The IUPAC name of 2-methylpropyl acetate;hydrate (CID 86585368) is 2-methylpropyl acetate;hydrate.
What is the SMILES notation for 2-methylpropyl acetate;hydrate?
The canonical SMILES for 2-methylpropyl acetate;hydrate is CC(=O)OCC(C)C.O.
What is the InChIKey of 2-methylpropyl acetate;hydrate?
The InChIKey is BOTAPQORJZUTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2.H2O/c1-5(2)4-8-6(3)7;/h5H,4H2,1-3H3;1H2.
What are the key properties of 2-methylpropyl acetate;hydrate?
2-methylpropyl acetate;hydrate has a molecular weight of 134.18 g/mol, XLogP of 0.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl acetate;hydrate is sourced from PubChem (CID 86585368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).