methyl 2-methylpent-4-enoate

C7H12O2 — CID 13161277

IUPACmethyl 2-methylpent-4-enoate
SMILESC=CCC(C)C(=O)OC
InChIInChI=1S/C7H12O2/c1-4-5-6(2)7(8)9-3/h4,6H,1,5H2,2-3H3
InChIKeyPCDWJNVETVCPSE-UHFFFAOYSA-N
MW128.17 g/mol
LogP1.37
Rot. Bonds3

About methyl 2-methylpent-4-enoate

methyl 2-methylpent-4-enoate (PubChem CID 13161277) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is methyl 2-methylpent-4-enoate.

Molecular Properties

Compound Namemethyl 2-methylpent-4-enoate
PubChem CID13161277
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Namemethyl 2-methylpent-4-enoate
SMILESC=CCC(C)C(=O)OC
InChIInChI=1S/C7H12O2/c1-4-5-6(2)7(8)9-3/h4,6H,1,5H2,2-3H3
InChIKeyPCDWJNVETVCPSE-UHFFFAOYSA-N
XLogP1.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl-4-pentenoic acid
CID 549519
Ethyl 2-methyl-4-pentenoate
CID 62024
Ethyl 4-pentenoate
CID 74786
Methyl 4-pentenoate
CID 543664
Methyl 3,3-dimethyl-4-pentenoate
CID 114129
Dimethyl allylmalonate
CID 574826
3-Methyl-4-pentenoic acid
CID 3456032
Butanoic acid, 2-methyl-, 5-hexen-1-yl ester
CID 58240624
Methyl cyclopent-3-ene-1-carboxylate
CID 1514118
(2R)-2-Methylpent-4-enoic acid
CID 7167861
Methyl 2-methyl-3-butenoate
CID 543734
4-Pentenoic acid, 3-methyl-, methyl ester
CID 534895

Frequently Asked Questions

What is the IUPAC name of methyl 2-methylpent-4-enoate?
The IUPAC name of methyl 2-methylpent-4-enoate (CID 13161277) is methyl 2-methylpent-4-enoate.
What is the SMILES notation for methyl 2-methylpent-4-enoate?
The canonical SMILES for methyl 2-methylpent-4-enoate is C=CCC(C)C(=O)OC.
What is the InChIKey of methyl 2-methylpent-4-enoate?
The InChIKey is PCDWJNVETVCPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-4-5-6(2)7(8)9-3/h4,6H,1,5H2,2-3H3.
What are the key properties of methyl 2-methylpent-4-enoate?
methyl 2-methylpent-4-enoate has a molecular weight of 128.17 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methylpent-4-enoate is sourced from PubChem (CID 13161277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).