ethyl 2-ethyloct-7-enoate

C12H22O2 — CID 175101308

IUPACethyl 2-ethyloct-7-enoate
SMILESC=CCCCCC(CC)C(=O)OCC
InChIInChI=1S/C12H22O2/c1-4-7-8-9-10-11(5-2)12(13)14-6-3/h4,11H,1,5-10H2,2-3H3
InChIKeyWRAFJKUHPIIJDC-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.32
Rot. Bonds8

About ethyl 2-ethyloct-7-enoate

ethyl 2-ethyloct-7-enoate (PubChem CID 175101308) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is ethyl 2-ethyloct-7-enoate.

Molecular Properties

Compound Nameethyl 2-ethyloct-7-enoate
PubChem CID175101308
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Nameethyl 2-ethyloct-7-enoate
SMILESC=CCCCCC(CC)C(=O)OCC
InChIInChI=1S/C12H22O2/c1-4-7-8-9-10-11(5-2)12(13)14-6-3/h4,11H,1,5-10H2,2-3H3
InChIKeyWRAFJKUHPIIJDC-UHFFFAOYSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.32
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

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ethyl 2-ethyldocosa-7,10,13,16,19-pentaenoate
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ethyl (9Z,12Z,15Z)-2-ethyloctadeca-9,12,15-trienoate
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2-methylpropyl 2-oct-7-enyldec-9-enoate
CID 177270214
carbonic acid;ethyl 2-ethylhexanoate
CID 175024500
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CID 139914283
2-pentyldec-9-enoic acid
CID 175975601
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethyloct-7-enoate?
The IUPAC name of ethyl 2-ethyloct-7-enoate (CID 175101308) is ethyl 2-ethyloct-7-enoate.
What is the SMILES notation for ethyl 2-ethyloct-7-enoate?
The canonical SMILES for ethyl 2-ethyloct-7-enoate is C=CCCCCC(CC)C(=O)OCC.
What is the InChIKey of ethyl 2-ethyloct-7-enoate?
The InChIKey is WRAFJKUHPIIJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-4-7-8-9-10-11(5-2)12(13)14-6-3/h4,11H,1,5-10H2,2-3H3.
What are the key properties of ethyl 2-ethyloct-7-enoate?
ethyl 2-ethyloct-7-enoate has a molecular weight of 198.31 g/mol, XLogP of 3.32, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethyloct-7-enoate is sourced from PubChem (CID 175101308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).