2-methylhept-2-enoic acid;methyl prop-2-enoate

C12H20O4 — CID 174224350

IUPAC2-methylhept-2-enoic acid;methyl prop-2-enoate
SMILESC=CC(=O)OC.CCCCC=C(C)C(=O)O
InChIInChI=1S/C8H14O2.C4H6O2/c1-3-4-5-6-7(2)8(9)10;1-3-4(5)6-2/h6H,3-5H2,1-2H3,(H,9,10);3H,1H2,2H3
InChIKeyUOWLJYYGNRLGBR-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.55
Rot. Bonds5

About 2-methylhept-2-enoic acid;methyl prop-2-enoate

2-methylhept-2-enoic acid;methyl prop-2-enoate (PubChem CID 174224350) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 2-methylhept-2-enoic acid;methyl prop-2-enoate.

Molecular Properties

Compound Name2-methylhept-2-enoic acid;methyl prop-2-enoate
PubChem CID174224350
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name2-methylhept-2-enoic acid;methyl prop-2-enoate
SMILESC=CC(=O)OC.CCCCC=C(C)C(=O)O
InChIInChI=1S/C8H14O2.C4H6O2/c1-3-4-5-6-7(2)8(9)10;1-3-4(5)6-2/h6H,3-5H2,1-2H3,(H,9,10);3H,1H2,2H3
InChIKeyUOWLJYYGNRLGBR-UHFFFAOYSA-N
XLogP2.55
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-methylhept-2-enoic acid;methyl prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

buta-1,3-diene;(E)-2-methylhept-2-enoic acid
CID 87527009
2-methylpentacos-2-enoic acid;prop-2-enoic acid
CID 158192542
butyl 2-methylundec-2-enoate;methyl prop-2-enoate
CID 174897680
(Z)-2-methylnon-2-enoic acid
CID 19098031
(E)-2-methylnonacos-2-enoic acid
CID 87108662
2-methylhentriacont-2-enoic acid
CID 141160211
2-methylheptadec-2-enoic acid;hydrofluoride
CID 174883773
methyl (E)-2-methylhept-2-enoate
CID 13122847
ethene;2-methylidenehexanoic acid;methyl prop-2-enoate
CID 173217851
bis(methyl prop-2-enoate);propane
CID 160610529
5-hydroxy-2-methylpent-2-enoic acid;3-hydroxypropyl prop-2-enoate
CID 173421757
(2E,12E)-2-methylhenicosa-2,12-dienoic acid
CID 87122533

Frequently Asked Questions

What is the IUPAC name of 2-methylhept-2-enoic acid;methyl prop-2-enoate?
The IUPAC name of 2-methylhept-2-enoic acid;methyl prop-2-enoate (CID 174224350) is 2-methylhept-2-enoic acid;methyl prop-2-enoate.
What is the SMILES notation for 2-methylhept-2-enoic acid;methyl prop-2-enoate?
The canonical SMILES for 2-methylhept-2-enoic acid;methyl prop-2-enoate is C=CC(=O)OC.CCCCC=C(C)C(=O)O.
What is the InChIKey of 2-methylhept-2-enoic acid;methyl prop-2-enoate?
The InChIKey is UOWLJYYGNRLGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2.C4H6O2/c1-3-4-5-6-7(2)8(9)10;1-3-4(5)6-2/h6H,3-5H2,1-2H3,(H,9,10);3H,1H2,2H3.
What are the key properties of 2-methylhept-2-enoic acid;methyl prop-2-enoate?
2-methylhept-2-enoic acid;methyl prop-2-enoate has a molecular weight of 228.29 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylhept-2-enoic acid;methyl prop-2-enoate is sourced from PubChem (CID 174224350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).