2-methylpentan-3-yl (E)-2,4-dimethylpent-2-enoate

C13H24O2 — CID 91749762

IUPAC2-methylpentan-3-yl (E)-2,4-dimethylpent-2-enoate
SMILESCCC(OC(=O)/C(C)=C/C(C)C)C(C)C
InChIInChI=1S/C13H24O2/c1-7-12(10(4)5)15-13(14)11(6)8-9(2)3/h8-10,12H,7H2,1-6H3/b11-8+
InChIKeyJHJKAXLDUPNUDF-DHZHZOJOSA-N
MW212.33 g/mol
LogP3.57
Rot. Bonds5

About 2-methylpentan-3-yl (E)-2,4-dimethylpent-2-enoate

2-methylpentan-3-yl (E)-2,4-dimethylpent-2-enoate (PubChem CID 91749762) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is 2-methylpentan-3-yl (E)-2,4-dimethylpent-2-enoate.

Molecular Properties

Compound Name2-methylpentan-3-yl (E)-2,4-dimethylpent-2-enoate
PubChem CID91749762
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name2-methylpentan-3-yl (E)-2,4-dimethylpent-2-enoate
SMILESCCC(OC(=O)/C(C)=C/C(C)C)C(C)C
InChIInChI=1S/C13H24O2/c1-7-12(10(4)5)15-13(14)11(6)8-9(2)3/h8-10,12H,7H2,1-6H3/b11-8+
InChIKeyJHJKAXLDUPNUDF-DHZHZOJOSA-N
XLogP3.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Geranyl tiglate
CID 5367785
Citronellyl tiglate
CID 6386037
Ethyl 2-methyl-2-pentenoate, (2E)-
CID 6436311
3,5-Dimethylfuran-2(5H)-one
CID 318158
2,6-Octadienoic acid, 3,7-dimethyl-, 3-methylbutyl ester, (2E)-
CID 6435040
2-Pentenoic acid, 2,4-dimethyl-, ethyl ester, (2E)-
CID 12550535
2-Butenoic acid, 1-ethyl-2-methylpropyl ester, (2E)-
CID 90266236
Geranyl Angelate
CID 38988903
2-Butenoic acid, 2-methyl-, 3,7-dimethyl-2,6-octadienyl ester, (E,Z)-
CID 20836217
ethyl (2E)-5,9-dimethyldeca-2,8-dienoate
CID 11075065
Ethyl (2E)-2-methyl-4-oxopent-2-enoate
CID 11182735
Isopropyl 2-methyl-2E-pentenoate
CID 15071057

Frequently Asked Questions

What is the IUPAC name of 2-methylpentan-3-yl (E)-2,4-dimethylpent-2-enoate?
The IUPAC name of 2-methylpentan-3-yl (E)-2,4-dimethylpent-2-enoate (CID 91749762) is 2-methylpentan-3-yl (E)-2,4-dimethylpent-2-enoate.
What is the SMILES notation for 2-methylpentan-3-yl (E)-2,4-dimethylpent-2-enoate?
The canonical SMILES for 2-methylpentan-3-yl (E)-2,4-dimethylpent-2-enoate is CCC(OC(=O)/C(C)=C/C(C)C)C(C)C.
What is the InChIKey of 2-methylpentan-3-yl (E)-2,4-dimethylpent-2-enoate?
The InChIKey is JHJKAXLDUPNUDF-DHZHZOJOSA-N. The full InChI is InChI=1S/C13H24O2/c1-7-12(10(4)5)15-13(14)11(6)8-9(2)3/h8-10,12H,7H2,1-6H3/b11-8+.
What are the key properties of 2-methylpentan-3-yl (E)-2,4-dimethylpent-2-enoate?
2-methylpentan-3-yl (E)-2,4-dimethylpent-2-enoate has a molecular weight of 212.33 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpentan-3-yl (E)-2,4-dimethylpent-2-enoate is sourced from PubChem (CID 91749762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).