2,4-dimethylpentan-3-yl (E)-oct-5-enoate

C15H28O2 — CID 140637119

IUPAC2,4-dimethylpentan-3-yl (E)-oct-5-enoate
SMILESCC/C=C/CCCC(=O)OC(C(C)C)C(C)C
InChIInChI=1S/C15H28O2/c1-6-7-8-9-10-11-14(16)17-15(12(2)3)13(4)5/h7-8,12-13,15H,6,9-11H2,1-5H3/b8-7+
InChIKeyDMVYVKYNEYMEIM-BQYQJAHWSA-N
MW240.39 g/mol
LogP4.35
Rot. Bonds8

About 2,4-dimethylpentan-3-yl (E)-oct-5-enoate

2,4-dimethylpentan-3-yl (E)-oct-5-enoate (PubChem CID 140637119) has the molecular formula C15H28O2 and a molecular weight of 240.39 g/mol. Its IUPAC name is 2,4-dimethylpentan-3-yl (E)-oct-5-enoate.

Molecular Properties

Compound Name2,4-dimethylpentan-3-yl (E)-oct-5-enoate
PubChem CID140637119
Molecular FormulaC15H28O2
Molecular Weight240.39 g/mol
Exact Mass240.21
IUPAC Name2,4-dimethylpentan-3-yl (E)-oct-5-enoate
SMILESCC/C=C/CCCC(=O)OC(C(C)C)C(C)C
InChIInChI=1S/C15H28O2/c1-6-7-8-9-10-11-14(16)17-15(12(2)3)13(4)5/h7-8,12-13,15H,6,9-11H2,1-5H3/b8-7+
InChIKeyDMVYVKYNEYMEIM-BQYQJAHWSA-N
XLogP4.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 54.35
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

3-methylbutan-2-yl (5Z,8Z,11Z,14Z,17Z,20Z)-tricosa-5,8,11,14,17,20-hexaenoate
CID 140882591
2,4-dimethylpentan-3-yl decanoate
CID 58052157
1-chloroethyl octadeca-9,12,15-trienoate
CID 54254248
tricosa-5,8,11,14,17,20-hexaenoyl tricosa-5,8,11,14,17,20-hexaenoate
CID 154134674
propan-2-yl (E)-dodec-5-enoate
CID 91750680
(2-hydroxy-3-icosa-5,8,11,14,17-pentaenoyloxypropyl) icosa-5,8,11,14,17-pentaenoate
CID 54339551
6-O-(2,4-dimethylpentan-3-yl) 1-O-(2-methylpropyl) hexanedioate
CID 91713820
methyl (5E,8E)-undeca-5,8-dienoate
CID 102118348
14-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypentadecanoic acid
CID 134748574
2,3-bis[[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 138237828
[3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 165256014
2,3-bis[[(6Z,9Z)-dodeca-6,9-dienoyl]oxy]propyl (5Z,8Z,11Z)-tetradeca-5,8,11-trienoate
CID 138279827

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylpentan-3-yl (E)-oct-5-enoate?
The IUPAC name of 2,4-dimethylpentan-3-yl (E)-oct-5-enoate (CID 140637119) is 2,4-dimethylpentan-3-yl (E)-oct-5-enoate.
What is the SMILES notation for 2,4-dimethylpentan-3-yl (E)-oct-5-enoate?
The canonical SMILES for 2,4-dimethylpentan-3-yl (E)-oct-5-enoate is CC/C=C/CCCC(=O)OC(C(C)C)C(C)C.
What is the InChIKey of 2,4-dimethylpentan-3-yl (E)-oct-5-enoate?
The InChIKey is DMVYVKYNEYMEIM-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H28O2/c1-6-7-8-9-10-11-14(16)17-15(12(2)3)13(4)5/h7-8,12-13,15H,6,9-11H2,1-5H3/b8-7+.
What are the key properties of 2,4-dimethylpentan-3-yl (E)-oct-5-enoate?
2,4-dimethylpentan-3-yl (E)-oct-5-enoate has a molecular weight of 240.39 g/mol, XLogP of 4.35, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylpentan-3-yl (E)-oct-5-enoate is sourced from PubChem (CID 140637119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).