2-ethylhexyl (E)-hept-2-enoate

C15H28O2 — CID 91704717

IUPAC2-ethylhexyl (E)-hept-2-enoate
SMILESCCCC/C=C/C(=O)OCC(CC)CCCC
InChIInChI=1S/C15H28O2/c1-4-7-9-10-12-15(16)17-13-14(6-3)11-8-5-2/h10,12,14H,4-9,11,13H2,1-3H3/b12-10+
InChIKeyVYTXNOZINPENJS-ZRDIBKRKSA-N
MW240.39 g/mol
LogP4.49
Rot. Bonds10

About 2-ethylhexyl (E)-hept-2-enoate

2-ethylhexyl (E)-hept-2-enoate (PubChem CID 91704717) has the molecular formula C15H28O2 and a molecular weight of 240.39 g/mol. Its IUPAC name is 2-ethylhexyl (E)-hept-2-enoate.

Molecular Properties

Compound Name2-ethylhexyl (E)-hept-2-enoate
PubChem CID91704717
Molecular FormulaC15H28O2
Molecular Weight240.39 g/mol
Exact Mass240.21
IUPAC Name2-ethylhexyl (E)-hept-2-enoate
SMILESCCCC/C=C/C(=O)OCC(CC)CCCC
InChIInChI=1S/C15H28O2/c1-4-7-9-10-12-15(16)17-13-14(6-3)11-8-5-2/h10,12,14H,4-9,11,13H2,1-3H3/b12-10+
InChIKeyVYTXNOZINPENJS-ZRDIBKRKSA-N
XLogP4.49
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 ≤ 54.49
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

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Butyl 2-decenoate
CID 5463906
Butyl oct-2-enoate
CID 93661
2-Butenoic acid, 3,7-dimethyl-6-octen-1-yl ester
CID 5365882
Oxacyclohexadecenone
CID 12410118
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CID 89382
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CID 5364389
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CID 21778197
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CID 21778198

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl (E)-hept-2-enoate?
The IUPAC name of 2-ethylhexyl (E)-hept-2-enoate (CID 91704717) is 2-ethylhexyl (E)-hept-2-enoate.
What is the SMILES notation for 2-ethylhexyl (E)-hept-2-enoate?
The canonical SMILES for 2-ethylhexyl (E)-hept-2-enoate is CCCC/C=C/C(=O)OCC(CC)CCCC.
What is the InChIKey of 2-ethylhexyl (E)-hept-2-enoate?
The InChIKey is VYTXNOZINPENJS-ZRDIBKRKSA-N. The full InChI is InChI=1S/C15H28O2/c1-4-7-9-10-12-15(16)17-13-14(6-3)11-8-5-2/h10,12,14H,4-9,11,13H2,1-3H3/b12-10+.
What are the key properties of 2-ethylhexyl (E)-hept-2-enoate?
2-ethylhexyl (E)-hept-2-enoate has a molecular weight of 240.39 g/mol, XLogP of 4.49, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl (E)-hept-2-enoate is sourced from PubChem (CID 91704717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).