[(E)-oct-3-en-2-yl] butanoate

C12H22O2 — CID 5353087

IUPAC[(E)-oct-3-en-2-yl] butanoate
SMILESCCCC/C=C/C(C)OC(=O)CCC
InChIInChI=1S/C12H22O2/c1-4-6-7-8-10-11(3)14-12(13)9-5-2/h8,10-11H,4-7,9H2,1-3H3/b10-8+
InChIKeyGMTXHKHXXKDNAQ-CSKARUKUSA-N
MW198.31 g/mol
LogP3.46
Rot. Bonds7

About [(E)-oct-3-en-2-yl] butanoate

[(E)-oct-3-en-2-yl] butanoate (PubChem CID 5353087) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is [(E)-oct-3-en-2-yl] butanoate.

Molecular Properties

Compound Name[(E)-oct-3-en-2-yl] butanoate
PubChem CID5353087
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name[(E)-oct-3-en-2-yl] butanoate
SMILESCCCC/C=C/C(C)OC(=O)CCC
InChIInChI=1S/C12H22O2/c1-4-6-7-8-10-11(3)14-12(13)9-5-2/h8,10-11H,4-7,9H2,1-3H3/b10-8+
InChIKeyGMTXHKHXXKDNAQ-CSKARUKUSA-N
XLogP3.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.46
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

Gefarnate
CID 5282182
Geranyl butyrate
CID 5355856
Neryl butyrate
CID 5352162
trans-2-HEXENYL BUTYRATE
CID 5352461
2-Hexenyl propionate, (2E)-
CID 5352463
2-Hexenyl hexanoate, (2E)-
CID 5352973
Neryl propionate
CID 5365982
Neryl isovalerate
CID 6429039
Geranyl 2-methylbutyrate
CID 6437648
Geranyl propionate
CID 5355853
2-Heptenyl acetate, (2E)-
CID 5363203
Geranyl isovalerate
CID 5362830

Frequently Asked Questions

What is the IUPAC name of [(E)-oct-3-en-2-yl] butanoate?
The IUPAC name of [(E)-oct-3-en-2-yl] butanoate (CID 5353087) is [(E)-oct-3-en-2-yl] butanoate.
What is the SMILES notation for [(E)-oct-3-en-2-yl] butanoate?
The canonical SMILES for [(E)-oct-3-en-2-yl] butanoate is CCCC/C=C/C(C)OC(=O)CCC.
What is the InChIKey of [(E)-oct-3-en-2-yl] butanoate?
The InChIKey is GMTXHKHXXKDNAQ-CSKARUKUSA-N. The full InChI is InChI=1S/C12H22O2/c1-4-6-7-8-10-11(3)14-12(13)9-5-2/h8,10-11H,4-7,9H2,1-3H3/b10-8+.
What are the key properties of [(E)-oct-3-en-2-yl] butanoate?
[(E)-oct-3-en-2-yl] butanoate has a molecular weight of 198.31 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-oct-3-en-2-yl] butanoate is sourced from PubChem (CID 5353087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).