butyl (E)-2-butylhept-2-enoate

C15H28O2 — CID 87448426

IUPACbutyl (E)-2-butylhept-2-enoate
SMILESCCCC/C=C(\CCCC)C(=O)OCCCC
InChIInChI=1S/C15H28O2/c1-4-7-10-12-14(11-8-5-2)15(16)17-13-9-6-3/h12H,4-11,13H2,1-3H3/b14-12+
InChIKeyUAHICOIMBPHQJL-WYMLVPIESA-N
MW240.39 g/mol
LogP4.64
Rot. Bonds10

About butyl (E)-2-butylhept-2-enoate

butyl (E)-2-butylhept-2-enoate (PubChem CID 87448426) has the molecular formula C15H28O2 and a molecular weight of 240.39 g/mol. Its IUPAC name is butyl (E)-2-butylhept-2-enoate.

Molecular Properties

Compound Namebutyl (E)-2-butylhept-2-enoate
PubChem CID87448426
Molecular FormulaC15H28O2
Molecular Weight240.39 g/mol
Exact Mass240.21
IUPAC Namebutyl (E)-2-butylhept-2-enoate
SMILESCCCC/C=C(\CCCC)C(=O)OCCCC
InChIInChI=1S/C15H28O2/c1-4-7-10-12-14(11-8-5-2)15(16)17-13-9-6-3/h12H,4-11,13H2,1-3H3/b14-12+
InChIKeyUAHICOIMBPHQJL-WYMLVPIESA-N
XLogP4.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Geranyl tiglate
CID 5367785
Citronellyl tiglate
CID 6386037
2-Hexenyl hexanoate, (2E)-
CID 5352973
pent-2-Enyl hexanoate, (2Z)-
CID 5363141
Hexyl 2-hexenoate, (2E)-
CID 6435861
Geranyl valerate
CID 5365850
Geranyl hexanoate
CID 5365992
Neryl valerate
CID 6436375
Hexanoic acid, 3,7-dimethyl-2,6-octadienyl ester, (Z)-
CID 12571389
3-Butyl-4-methyl-furan-2(5h)-one
CID 14616858
Methyl cyclopent-1-ene-1-carboxylate
CID 549129
1,3-Cyclohexadiene-1-carboxylic acid, 4,6,6-trimethyl-, ethyl ester
CID 68524240

Frequently Asked Questions

What is the IUPAC name of butyl (E)-2-butylhept-2-enoate?
The IUPAC name of butyl (E)-2-butylhept-2-enoate (CID 87448426) is butyl (E)-2-butylhept-2-enoate.
What is the SMILES notation for butyl (E)-2-butylhept-2-enoate?
The canonical SMILES for butyl (E)-2-butylhept-2-enoate is CCCC/C=C(\CCCC)C(=O)OCCCC.
What is the InChIKey of butyl (E)-2-butylhept-2-enoate?
The InChIKey is UAHICOIMBPHQJL-WYMLVPIESA-N. The full InChI is InChI=1S/C15H28O2/c1-4-7-10-12-14(11-8-5-2)15(16)17-13-9-6-3/h12H,4-11,13H2,1-3H3/b14-12+.
What are the key properties of butyl (E)-2-butylhept-2-enoate?
butyl (E)-2-butylhept-2-enoate has a molecular weight of 240.39 g/mol, XLogP of 4.64, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-2-butylhept-2-enoate is sourced from PubChem (CID 87448426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).