(3-butan-2-yloxy-2-hydroxypropyl) acetate

C9H18O4 — CID 134215732

IUPAC(3-butan-2-yloxy-2-hydroxypropyl) acetate
SMILESCCC(C)OCC(O)COC(C)=O
InChIInChI=1S/C9H18O4/c1-4-7(2)12-5-9(11)6-13-8(3)10/h7,9,11H,4-6H2,1-3H3
InChIKeyPMZRBCXGWLHMHO-UHFFFAOYSA-N
MW190.24 g/mol
LogP0.73
Rot. Bonds6

About (3-butan-2-yloxy-2-hydroxypropyl) acetate

(3-butan-2-yloxy-2-hydroxypropyl) acetate (PubChem CID 134215732) has the molecular formula C9H18O4 and a molecular weight of 190.24 g/mol. Its IUPAC name is (3-butan-2-yloxy-2-hydroxypropyl) acetate.

Molecular Properties

Compound Name(3-butan-2-yloxy-2-hydroxypropyl) acetate
PubChem CID134215732
Molecular FormulaC9H18O4
Molecular Weight190.24 g/mol
Exact Mass190.12
IUPAC Name(3-butan-2-yloxy-2-hydroxypropyl) acetate
SMILESCCC(C)OCC(O)COC(C)=O
InChIInChI=1S/C9H18O4/c1-4-7(2)12-5-9(11)6-13-8(3)10/h7,9,11H,4-6H2,1-3H3
InChIKeyPMZRBCXGWLHMHO-UHFFFAOYSA-N
XLogP0.73
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-di(butan-2-yloxy)propan-2-ol
CID 22072723
ethanol;2-hydroxypropyl acetate
CID 88717262
2-[2-(2-hydroxypropoxy)propoxy]propyl acetate
CID 87518170
(3-butan-2-yloxy-2-hydroxypropyl)-trimethylazanium
CID 88878402
(3-acetyloxy-2-hydroxypropyl) acetate;1,3-bis(dimethylamino)propan-2-ol;butan-2-ol;1,3-dimethoxypropan-2-ol;[3-(dimethylamino)-2-hydroxypropyl] acetate;1-(dimethylamino)-3-methoxypropan-2-ol;(2-hydroxy-3-methoxypropyl) acetate
CID 161063613
3-butan-2-yloxypropyl acetate
CID 134215719
2,6-dihydroxyoctyl acetate
CID 58013533
2-methylbutyl acetate
CID 90958828
(3-fluoro-2-hydroxypropyl) acetate
CID 130125053
copper;2,3-dihydroxypropyl acetate
CID 175414462
methane;2-methylbutyl acetate
CID 160631044
bis(butan-2-ol);ethyl acetate
CID 139558654

Frequently Asked Questions

What is the IUPAC name of (3-butan-2-yloxy-2-hydroxypropyl) acetate?
The IUPAC name of (3-butan-2-yloxy-2-hydroxypropyl) acetate (CID 134215732) is (3-butan-2-yloxy-2-hydroxypropyl) acetate.
What is the SMILES notation for (3-butan-2-yloxy-2-hydroxypropyl) acetate?
The canonical SMILES for (3-butan-2-yloxy-2-hydroxypropyl) acetate is CCC(C)OCC(O)COC(C)=O.
What is the InChIKey of (3-butan-2-yloxy-2-hydroxypropyl) acetate?
The InChIKey is PMZRBCXGWLHMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4/c1-4-7(2)12-5-9(11)6-13-8(3)10/h7,9,11H,4-6H2,1-3H3.
What are the key properties of (3-butan-2-yloxy-2-hydroxypropyl) acetate?
(3-butan-2-yloxy-2-hydroxypropyl) acetate has a molecular weight of 190.24 g/mol, XLogP of 0.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butan-2-yloxy-2-hydroxypropyl) acetate is sourced from PubChem (CID 134215732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).