ethene;3-methylbut-2-enoic acid

C11H20O2 — CID 157400085

IUPACethene;3-methylbut-2-enoic acid
SMILESC=C.C=C.C=C.CC(C)=CC(=O)O
InChIInChI=1S/C5H8O2.3C2H4/c1-4(2)3-5(6)7;3*1-2/h3H,1-2H3,(H,6,7);3*1-2H2
InChIKeyBNAYAGXFBJNYQV-UHFFFAOYSA-N
MW184.28 g/mol
LogP3.44
Rot. Bonds1

About ethene;3-methylbut-2-enoic acid

ethene;3-methylbut-2-enoic acid (PubChem CID 157400085) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is ethene;3-methylbut-2-enoic acid.

Molecular Properties

Compound Nameethene;3-methylbut-2-enoic acid
PubChem CID157400085
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Nameethene;3-methylbut-2-enoic acid
SMILESC=C.C=C.C=C.CC(C)=CC(=O)O
InChIInChI=1S/C5H8O2.3C2H4/c1-4(2)3-5(6)7;3*1-2/h3H,1-2H3,(H,6,7);3*1-2H2
InChIKeyBNAYAGXFBJNYQV-UHFFFAOYSA-N
XLogP3.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

azane;3-methylbut-2-enoic acid
CID 21422194
3-methylbut-2-enoic acid;propan-2-one
CID 174970520
calcium;hydride;3-methylbut-2-enoic acid
CID 175564859
dihydroxy(oxo)phosphanium;3-methylbut-2-enoic acid
CID 175383399
2-methylbut-2-enoic acid;3-methylbut-2-enoic acid
CID 158806773
3-methylbut-2-enoic acid;propane-1,2,3-triol
CID 161237614
(Z)-4-bromo-3-methylbut-2-enoic acid;ethene
CID 158470113
acetic acid;ethene
CID 172797220
butane-1,3-diol;3-methylbut-2-enoic acid
CID 157144589
CID 139242674
CID 139242674
(2Z,4E,6Z)-3,6-dimethylocta-2,4,6-trienedioic acid
CID 134855099
(2Z)-3-(methoxymethyl)-5-methylhexa-2,4-dienoic acid
CID 101175528

Frequently Asked Questions

What is the IUPAC name of ethene;3-methylbut-2-enoic acid?
The IUPAC name of ethene;3-methylbut-2-enoic acid (CID 157400085) is ethene;3-methylbut-2-enoic acid.
What is the SMILES notation for ethene;3-methylbut-2-enoic acid?
The canonical SMILES for ethene;3-methylbut-2-enoic acid is C=C.C=C.C=C.CC(C)=CC(=O)O.
What is the InChIKey of ethene;3-methylbut-2-enoic acid?
The InChIKey is BNAYAGXFBJNYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2.3C2H4/c1-4(2)3-5(6)7;3*1-2/h3H,1-2H3,(H,6,7);3*1-2H2.
What are the key properties of ethene;3-methylbut-2-enoic acid?
ethene;3-methylbut-2-enoic acid has a molecular weight of 184.28 g/mol, XLogP of 3.44, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;3-methylbut-2-enoic acid is sourced from PubChem (CID 157400085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).