2-methylpropyl (E)-non-5-enoate

C13H24O2 — CID 58356868

IUPAC2-methylpropyl (E)-non-5-enoate
SMILESCCC/C=C/CCCC(=O)OCC(C)C
InChIInChI=1S/C13H24O2/c1-4-5-6-7-8-9-10-13(14)15-11-12(2)3/h6-7,12H,4-5,8-11H2,1-3H3/b7-6+
InChIKeyQLMZKGKTFFYUAQ-VOTSOKGWSA-N
MW212.33 g/mol
LogP3.71
Rot. Bonds8

About 2-methylpropyl (E)-non-5-enoate

2-methylpropyl (E)-non-5-enoate (PubChem CID 58356868) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is 2-methylpropyl (E)-non-5-enoate.

Molecular Properties

Compound Name2-methylpropyl (E)-non-5-enoate
PubChem CID58356868
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name2-methylpropyl (E)-non-5-enoate
SMILESCCC/C=C/CCCC(=O)OCC(C)C
InChIInChI=1S/C13H24O2/c1-4-5-6-7-8-9-10-13(14)15-11-12(2)3/h6-7,12H,4-5,8-11H2,1-3H3/b7-6+
InChIKeyQLMZKGKTFFYUAQ-VOTSOKGWSA-N
XLogP3.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl (8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 58356949
2-methylpropyl (E)-octadec-10-enoate
CID 21291237
1-hexadecanoyloxypropan-2-yl (5E,8E,11E,14E)-octadeca-5,8,11,14-tetraenoate
CID 88562121
1-O-[(E)-dec-4-enyl] 10-O-(2-methylpropyl) decanedioate
CID 91742530
2-methoxypropyl octadec-9-enoate
CID 72660437
1-hexadecanoyloxypropan-2-yl octadec-9-enoate
CID 75075362
2-[(E)-octadec-9-enoyl]oxypropyl (E)-octadec-9-enoate
CID 14692903
[1-nonanoyloxy-3-[(Z)-tridec-9-enoyl]oxypropan-2-yl] tridecanoate
CID 164507188
2-methylhexyl (Z)-octadec-9-enoate
CID 141301158
[2-nonadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate
CID 138248400
[2-[(Z)-octadec-11-enoyl]oxy-3-tridecanoyloxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate
CID 138125188
[2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(Z)-henicos-9-enoyl]oxypropyl] (Z)-docos-11-enoate
CID 138119228

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (E)-non-5-enoate?
The IUPAC name of 2-methylpropyl (E)-non-5-enoate (CID 58356868) is 2-methylpropyl (E)-non-5-enoate.
What is the SMILES notation for 2-methylpropyl (E)-non-5-enoate?
The canonical SMILES for 2-methylpropyl (E)-non-5-enoate is CCC/C=C/CCCC(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl (E)-non-5-enoate?
The InChIKey is QLMZKGKTFFYUAQ-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H24O2/c1-4-5-6-7-8-9-10-13(14)15-11-12(2)3/h6-7,12H,4-5,8-11H2,1-3H3/b7-6+.
What are the key properties of 2-methylpropyl (E)-non-5-enoate?
2-methylpropyl (E)-non-5-enoate has a molecular weight of 212.33 g/mol, XLogP of 3.71, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (E)-non-5-enoate is sourced from PubChem (CID 58356868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).