2-hydroxyprop-2-enyl 2,2-dimethylbutanoate

C9H16O3 — CID 87159504

IUPAC2-hydroxyprop-2-enyl 2,2-dimethylbutanoate
SMILESC=C(O)COC(=O)C(C)(C)CC
InChIInChI=1S/C9H16O3/c1-5-9(3,4)8(11)12-6-7(2)10/h10H,2,5-6H2,1,3-4H3
InChIKeyQOHXNSPCZAHSEJ-UHFFFAOYSA-N
MW172.22 g/mol
LogP2.04
Rot. Bonds4

About 2-hydroxyprop-2-enyl 2,2-dimethylbutanoate

2-hydroxyprop-2-enyl 2,2-dimethylbutanoate (PubChem CID 87159504) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 2-hydroxyprop-2-enyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-hydroxyprop-2-enyl 2,2-dimethylbutanoate
PubChem CID87159504
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name2-hydroxyprop-2-enyl 2,2-dimethylbutanoate
SMILESC=C(O)COC(=O)C(C)(C)CC
InChIInChI=1S/C9H16O3/c1-5-9(3,4)8(11)12-6-7(2)10/h10H,2,5-6H2,1,3-4H3
InChIKeyQOHXNSPCZAHSEJ-UHFFFAOYSA-N
XLogP2.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

iodomethyl 2,2-dimethylbutanoate
CID 14459667
prop-2-enyl 2,2-dimethylbutanoate
CID 18714422
ethyl 2,2-dimethylbutanoate
CID 20744002
2-(2-methylprop-2-enylperoxy)ethyl 2,2-dimethylbutanoate
CID 20815860
2-(1,1-difluoro-2-hydroxyprop-2-enoxy)ethyl 2,2-dimethylbutanoate
CID 89254622
fluoroethane;fluoromethyl 2,2-dimethylbutanoate
CID 91194207
methoxymethyl 2,2-dimethylbutanoate
CID 18731138
13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate
CID 160888963
[2-(3-ethyl-2-methylpentan-3-yl)oxy-2-oxoethyl] 2,2-dimethylbutanoate
CID 129085463
[2,2-dimethyl-3-(2-methylprop-2-enylperoxy)propyl] 2,2-dimethylbutanoate
CID 58715900
(2-cyclopropyloxy-2-oxoethyl) 2,2-dimethylbutanoate
CID 118132262
3,3-dimethylbutyl 2,2-dimethylbutanoate
CID 59126222

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyprop-2-enyl 2,2-dimethylbutanoate?
The IUPAC name of 2-hydroxyprop-2-enyl 2,2-dimethylbutanoate (CID 87159504) is 2-hydroxyprop-2-enyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-hydroxyprop-2-enyl 2,2-dimethylbutanoate?
The canonical SMILES for 2-hydroxyprop-2-enyl 2,2-dimethylbutanoate is C=C(O)COC(=O)C(C)(C)CC.
What is the InChIKey of 2-hydroxyprop-2-enyl 2,2-dimethylbutanoate?
The InChIKey is QOHXNSPCZAHSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-5-9(3,4)8(11)12-6-7(2)10/h10H,2,5-6H2,1,3-4H3.
What are the key properties of 2-hydroxyprop-2-enyl 2,2-dimethylbutanoate?
2-hydroxyprop-2-enyl 2,2-dimethylbutanoate has a molecular weight of 172.22 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyprop-2-enyl 2,2-dimethylbutanoate is sourced from PubChem (CID 87159504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).