methyl 5-methylhex-4-enoate

C8H14O2 — CID 10909672

IUPACmethyl 5-methylhex-4-enoate
SMILESCOC(=O)CCC=C(C)C
InChIInChI=1S/C8H14O2/c1-7(2)5-4-6-8(9)10-3/h5H,4,6H2,1-3H3
InChIKeyNRJSHTINJMCKTR-UHFFFAOYSA-N
MW142.20 g/mol
LogP1.91
Rot. Bonds3

About methyl 5-methylhex-4-enoate

methyl 5-methylhex-4-enoate (PubChem CID 10909672) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is methyl 5-methylhex-4-enoate.

Molecular Properties

Compound Namemethyl 5-methylhex-4-enoate
PubChem CID10909672
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Namemethyl 5-methylhex-4-enoate
SMILESCOC(=O)CCC=C(C)C
InChIInChI=1S/C8H14O2/c1-7(2)5-4-6-8(9)10-3/h5H,4,6H2,1-3H3
InChIKeyNRJSHTINJMCKTR-UHFFFAOYSA-N
XLogP1.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 5-methylhex-4-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

methyl 13-methyltetradec-12-enoate
CID 24973726
methyl 5-bromohex-4-enoate
CID 85272039
methyl (E)-5-chlorohex-4-enoate
CID 88721465
dimethyl (E)-oct-4-enedioate
CID 15585051
methyl (2E)-2-methoxy-3,7-dimethylocta-2,6-dienoate
CID 15935652
bromo 5,9-dimethyldeca-4,8-dienoate
CID 54185288
methyl (9E,12E,16E)-13,17,21-trimethyldocosa-9,12,16,20-tetraenoate
CID 121282254
[(2E)-3,7-dimethylocta-2,6-dienyl] 2-[[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxoethyl]amino]acetate
CID 140995074
methyl (4E,8E)-10-hydroxy-4,8-dimethyldeca-4,8-dienoate
CID 11680207
[(2E,6Z,10E,14Z,18Z,22E,26E,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl] (4Z)-5,9-dimethyldeca-4,8-dienoate
CID 24837329
ethyl (4Z,8Z,12Z,16Z,20Z,24Z,28Z,32Z,36Z,40Z,44Z,48E,52E)-5,9,13,17,21,25,29,33,37,41,45,49,53,57-tetradecamethyloctapentaconta-4,8,12,16,20,24,28,32,36,40,44,48,52,56-tetradecaenoate
CID 11491628
dimethyl 2-(4-methylpent-3-enyl)propanedioate
CID 71348601

Frequently Asked Questions

What is the IUPAC name of methyl 5-methylhex-4-enoate?
The IUPAC name of methyl 5-methylhex-4-enoate (CID 10909672) is methyl 5-methylhex-4-enoate.
What is the SMILES notation for methyl 5-methylhex-4-enoate?
The canonical SMILES for methyl 5-methylhex-4-enoate is COC(=O)CCC=C(C)C.
What is the InChIKey of methyl 5-methylhex-4-enoate?
The InChIKey is NRJSHTINJMCKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-7(2)5-4-6-8(9)10-3/h5H,4,6H2,1-3H3.
What are the key properties of methyl 5-methylhex-4-enoate?
methyl 5-methylhex-4-enoate has a molecular weight of 142.20 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methylhex-4-enoate is sourced from PubChem (CID 10909672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).