ethyl 2-(2-hydroxypropan-2-yl)but-3-enoate

C9H16O3 — CID 11819482

IUPACethyl 2-(2-hydroxypropan-2-yl)but-3-enoate
SMILESC=CC(C(=O)OCC)C(C)(C)O
InChIInChI=1S/C9H16O3/c1-5-7(9(3,4)11)8(10)12-6-2/h5,7,11H,1,6H2,2-4H3
InChIKeyXALHELPAGGENEC-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.12
Rot. Bonds4

About ethyl 2-(2-hydroxypropan-2-yl)but-3-enoate

ethyl 2-(2-hydroxypropan-2-yl)but-3-enoate (PubChem CID 11819482) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is ethyl 2-(2-hydroxypropan-2-yl)but-3-enoate.

Molecular Properties

Compound Nameethyl 2-(2-hydroxypropan-2-yl)but-3-enoate
PubChem CID11819482
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Nameethyl 2-(2-hydroxypropan-2-yl)but-3-enoate
SMILESC=CC(C(=O)OCC)C(C)(C)O
InChIInChI=1S/C9H16O3/c1-5-7(9(3,4)11)8(10)12-6-2/h5,7,11H,1,6H2,2-4H3
InChIKeyXALHELPAGGENEC-UHFFFAOYSA-N
XLogP1.12
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 ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Pentenoic acid, 2-[(1S)-1-hydroxyethyl]-, ethyl ester, (2S)-
CID 10241258
Ethyl 2-[1-(3-hydroxypropoxy)ethyl]-4-pentenoate
CID 14915897
t-Butyl (3r)-3-hydroxyl-5-hexenoate
CID 11171417
Tert-butyl 3-hydroxy-2-methylpent-4-enoate
CID 23372215
ethyl (2R)-2-[(1S)-1-hydroxyethyl]pent-4-enoate
CID 11819475
Ethyl 2-(1-hydroxyethyl)but-3-enoate
CID 10397078
ethyl (2S,3S)-2-hydroxy-2,3-dimethylpent-4-enoate
CID 10975951
methyl (2R,3S)-2-ethenyl-3-hydroxy-3-methylpentanoate
CID 11116519
2-(Methoxymethyl)pent-4-enoic acid
CID 13128173
ethyl 2-[(1S)-1-hydroxyethyl]pent-4-enoate
CID 13299635
Ethyl 2-(2-hydroxypropan-2-yl)-5,6,6-trimethylhepta-3,4-dienoate
CID 14967443
methyl (2S,3S)-2-ethenyl-3-hydroxy-3-methylpentanoate
CID 15321717

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-hydroxypropan-2-yl)but-3-enoate?
The IUPAC name of ethyl 2-(2-hydroxypropan-2-yl)but-3-enoate (CID 11819482) is ethyl 2-(2-hydroxypropan-2-yl)but-3-enoate.
What is the SMILES notation for ethyl 2-(2-hydroxypropan-2-yl)but-3-enoate?
The canonical SMILES for ethyl 2-(2-hydroxypropan-2-yl)but-3-enoate is C=CC(C(=O)OCC)C(C)(C)O.
What is the InChIKey of ethyl 2-(2-hydroxypropan-2-yl)but-3-enoate?
The InChIKey is XALHELPAGGENEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-5-7(9(3,4)11)8(10)12-6-2/h5,7,11H,1,6H2,2-4H3.
What are the key properties of ethyl 2-(2-hydroxypropan-2-yl)but-3-enoate?
ethyl 2-(2-hydroxypropan-2-yl)but-3-enoate has a molecular weight of 172.22 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-hydroxypropan-2-yl)but-3-enoate is sourced from PubChem (CID 11819482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).