2-methyl-3-(5-methyloxolan-3-yl)prop-2-enoic acid

C9H14O3 — CID 57006422

IUPAC2-methyl-3-(5-methyloxolan-3-yl)prop-2-enoic acid
SMILESCC(=CC1COC(C)C1)C(=O)O
InChIInChI=1S/C9H14O3/c1-6(9(10)11)3-8-4-7(2)12-5-8/h3,7-8H,4-5H2,1-2H3,(H,10,11)
InChIKeyIZIYDWUGRCEZIC-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.44
Rot. Bonds2

About 2-methyl-3-(5-methyloxolan-3-yl)prop-2-enoic acid

2-methyl-3-(5-methyloxolan-3-yl)prop-2-enoic acid (PubChem CID 57006422) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 2-methyl-3-(5-methyloxolan-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name2-methyl-3-(5-methyloxolan-3-yl)prop-2-enoic acid
PubChem CID57006422
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name2-methyl-3-(5-methyloxolan-3-yl)prop-2-enoic acid
SMILESCC(=CC1COC(C)C1)C(=O)O
InChIInChI=1S/C9H14O3/c1-6(9(10)11)3-8-4-7(2)12-5-8/h3,7-8H,4-5H2,1-2H3,(H,10,11)
InChIKeyIZIYDWUGRCEZIC-UHFFFAOYSA-N
XLogP1.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

azane;carbonic acid;2-methyloxirane
CID 174941118
(3S,5S)-5-methyloxolane-3-carboxylic acid
CID 97300455
4-(2-carboxyprop-1-enyl)cyclohexane-1-carboxylic acid
CID 66772843
(E)-3-cyclohexyl-2-methylprop-2-enoic acid;(E)-2-methylbut-2-enoic acid
CID 67876019
(Z)-3-(4-tert-butylcyclohexyl)-2-methylprop-2-enoic acid
CID 20611019
3-[4-(1-cyclohexylethyl)cyclohexyl]-2-methylprop-2-enoic acid
CID 67084326
chloroethene;3-cyclohexyl-2-methylprop-2-enoic acid
CID 173231321
butanedioic acid;2-methyloxirane
CID 87390185
2-amino-2-(5-methyloxolan-3-yl)acetic acid
CID 170558301
2-methyl-3-(3-oxocyclohexyl)prop-2-enoic acid
CID 54062916
3-[4-(2-cyclohexylpropan-2-yl)cyclohexyl]-2-methylprop-2-enoic acid
CID 67084322
3-(3-formyl-7-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-5-yl)-2-methylprop-2-enoic acid
CID 162860026

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(5-methyloxolan-3-yl)prop-2-enoic acid?
The IUPAC name of 2-methyl-3-(5-methyloxolan-3-yl)prop-2-enoic acid (CID 57006422) is 2-methyl-3-(5-methyloxolan-3-yl)prop-2-enoic acid.
What is the SMILES notation for 2-methyl-3-(5-methyloxolan-3-yl)prop-2-enoic acid?
The canonical SMILES for 2-methyl-3-(5-methyloxolan-3-yl)prop-2-enoic acid is CC(=CC1COC(C)C1)C(=O)O.
What is the InChIKey of 2-methyl-3-(5-methyloxolan-3-yl)prop-2-enoic acid?
The InChIKey is IZIYDWUGRCEZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-6(9(10)11)3-8-4-7(2)12-5-8/h3,7-8H,4-5H2,1-2H3,(H,10,11).
What are the key properties of 2-methyl-3-(5-methyloxolan-3-yl)prop-2-enoic acid?
2-methyl-3-(5-methyloxolan-3-yl)prop-2-enoic acid has a molecular weight of 170.21 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(5-methyloxolan-3-yl)prop-2-enoic acid is sourced from PubChem (CID 57006422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).