ethyl (2E)-2-[(E)-but-2-enylidene]octanoate

C14H24O2 — CID 11218371

IUPACethyl (2E)-2-[(E)-but-2-enylidene]octanoate
SMILESC/C=C/C=C(\CCCCCC)C(=O)OCC
InChIInChI=1S/C14H24O2/c1-4-7-9-10-12-13(11-8-5-2)14(15)16-6-3/h5,8,11H,4,6-7,9-10,12H2,1-3H3/b8-5+,13-11+
InChIKeyQSOCAYKJACUOTM-PGMBSLALSA-N
MW224.34 g/mol
LogP4.02
Rot. Bonds8

About ethyl (2E)-2-[(E)-but-2-enylidene]octanoate

ethyl (2E)-2-[(E)-but-2-enylidene]octanoate (PubChem CID 11218371) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is ethyl (2E)-2-[(E)-but-2-enylidene]octanoate.

Molecular Properties

Compound Nameethyl (2E)-2-[(E)-but-2-enylidene]octanoate
PubChem CID11218371
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Nameethyl (2E)-2-[(E)-but-2-enylidene]octanoate
SMILESC/C=C/C=C(\CCCCCC)C(=O)OCC
InChIInChI=1S/C14H24O2/c1-4-7-9-10-12-13(11-8-5-2)14(15)16-6-3/h5,8,11H,4,6-7,9-10,12H2,1-3H3/b8-5+,13-11+
InChIKeyQSOCAYKJACUOTM-PGMBSLALSA-N
XLogP4.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 54.02
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-Hexenyl octanoate, (E)-
CID 5365136
Octanoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester
CID 6365696
Hexadecanoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester
CID 11246350
Muricadienin
CID 101949818
Appenolide A
CID 6436279
Nonanoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester
CID 6437207
Epoxymurin-A
CID 5281161
Tenuifolide B
CID 44557421
Heptanoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester
CID 6450452
(E)-3,7-Dimethylocta-2,6-dien-1-yl tetradecanoate
CID 91694828
Methyl cyclohex-1-ene-1-carboxylate
CID 87647
Squamostanal A
CID 85308895

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(E)-but-2-enylidene]octanoate?
The IUPAC name of ethyl (2E)-2-[(E)-but-2-enylidene]octanoate (CID 11218371) is ethyl (2E)-2-[(E)-but-2-enylidene]octanoate.
What is the SMILES notation for ethyl (2E)-2-[(E)-but-2-enylidene]octanoate?
The canonical SMILES for ethyl (2E)-2-[(E)-but-2-enylidene]octanoate is C/C=C/C=C(\CCCCCC)C(=O)OCC.
What is the InChIKey of ethyl (2E)-2-[(E)-but-2-enylidene]octanoate?
The InChIKey is QSOCAYKJACUOTM-PGMBSLALSA-N. The full InChI is InChI=1S/C14H24O2/c1-4-7-9-10-12-13(11-8-5-2)14(15)16-6-3/h5,8,11H,4,6-7,9-10,12H2,1-3H3/b8-5+,13-11+.
What are the key properties of ethyl (2E)-2-[(E)-but-2-enylidene]octanoate?
ethyl (2E)-2-[(E)-but-2-enylidene]octanoate has a molecular weight of 224.34 g/mol, XLogP of 4.02, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[(E)-but-2-enylidene]octanoate is sourced from PubChem (CID 11218371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).