3-(acetyloxymethyl)-2,2,3-trimethylpent-4-enoic acid

C11H18O4 — CID 102420760

IUPAC3-(acetyloxymethyl)-2,2,3-trimethylpent-4-enoic acid
SMILESC=CC(C)(COC(C)=O)C(C)(C)C(=O)O
InChIInChI=1S/C11H18O4/c1-6-11(5,7-15-8(2)12)10(3,4)9(13)14/h6H,1,7H2,2-5H3,(H,13,14)
InChIKeyUOUAFIORYYNRLT-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.85
Rot. Bonds5

About 3-(acetyloxymethyl)-2,2,3-trimethylpent-4-enoic acid

3-(acetyloxymethyl)-2,2,3-trimethylpent-4-enoic acid (PubChem CID 102420760) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is 3-(acetyloxymethyl)-2,2,3-trimethylpent-4-enoic acid.

Molecular Properties

Compound Name3-(acetyloxymethyl)-2,2,3-trimethylpent-4-enoic acid
PubChem CID102420760
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name3-(acetyloxymethyl)-2,2,3-trimethylpent-4-enoic acid
SMILESC=CC(C)(COC(C)=O)C(C)(C)C(=O)O
InChIInChI=1S/C11H18O4/c1-6-11(5,7-15-8(2)12)10(3,4)9(13)14/h6H,1,7H2,2-5H3,(H,13,14)
InChIKeyUOUAFIORYYNRLT-UHFFFAOYSA-N
XLogP1.85
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.85
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

Tetrapropenylbernsteinsaure-mono-isopropylester
CID 54468831
2-Methyl-2-t-butyl-3-butenoic acid
CID 14793168
2-(2-Methoxy-2-oxoethyl)-2-methylbut-3-enoic acid
CID 134917055
ethyl (3R)-3-methyl-3-(2-methylpropanoyloxymethyl)pent-4-enoate
CID 138968768
2-Methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]but-3-enoic acid
CID 102639499
3-Methoxycarbonyl-2,2-dimethylpent-4-enoic acid
CID 101805755
Ethyl 2,2,3,3-tetramethylpent-4-enoate
CID 20066196
2,2,3,3-Tetrakis(ethenyl)butanedioic acid
CID 22366958
3-Butan-2-yloxycarbonyl-2,2,3-tris(prop-1-enyl)hex-4-enoic acid
CID 53923154
2-(4-Methoxy-3,3-dimethyl-4-oxobut-1-enyl)-2-methylbutanedioic acid
CID 59917242
Acetic acid;ethyl 1-ethenylcyclopropane-1-carboxylate
CID 67925632
2,2-Dimethylpent-4-enoic acid;methyl 2,2-dimethylpent-4-enoate
CID 88263487

Frequently Asked Questions

What is the IUPAC name of 3-(acetyloxymethyl)-2,2,3-trimethylpent-4-enoic acid?
The IUPAC name of 3-(acetyloxymethyl)-2,2,3-trimethylpent-4-enoic acid (CID 102420760) is 3-(acetyloxymethyl)-2,2,3-trimethylpent-4-enoic acid.
What is the SMILES notation for 3-(acetyloxymethyl)-2,2,3-trimethylpent-4-enoic acid?
The canonical SMILES for 3-(acetyloxymethyl)-2,2,3-trimethylpent-4-enoic acid is C=CC(C)(COC(C)=O)C(C)(C)C(=O)O.
What is the InChIKey of 3-(acetyloxymethyl)-2,2,3-trimethylpent-4-enoic acid?
The InChIKey is UOUAFIORYYNRLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-6-11(5,7-15-8(2)12)10(3,4)9(13)14/h6H,1,7H2,2-5H3,(H,13,14).
What are the key properties of 3-(acetyloxymethyl)-2,2,3-trimethylpent-4-enoic acid?
3-(acetyloxymethyl)-2,2,3-trimethylpent-4-enoic acid has a molecular weight of 214.26 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(acetyloxymethyl)-2,2,3-trimethylpent-4-enoic acid is sourced from PubChem (CID 102420760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).