oct-3-yn-2-yl (E)-but-2-enoate

C12H18O2 — CID 102254043

IUPACoct-3-yn-2-yl (E)-but-2-enoate
SMILESC/C=C/C(=O)OC(C)C#CCCCC
InChIInChI=1S/C12H18O2/c1-4-6-7-8-10-11(3)14-12(13)9-5-2/h5,9,11H,4,6-7H2,1-3H3/b9-5+
InChIKeyGWNKJFGAUWVFBR-WEVVVXLNSA-N
MW194.27 g/mol
LogP2.69
Rot. Bonds4

About oct-3-yn-2-yl (E)-but-2-enoate

oct-3-yn-2-yl (E)-but-2-enoate (PubChem CID 102254043) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is oct-3-yn-2-yl (E)-but-2-enoate.

Molecular Properties

Compound Nameoct-3-yn-2-yl (E)-but-2-enoate
PubChem CID102254043
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Nameoct-3-yn-2-yl (E)-but-2-enoate
SMILESC/C=C/C(=O)OC(C)C#CCCCC
InChIInChI=1S/C12H18O2/c1-4-6-7-8-10-11(3)14-12(13)9-5-2/h5,9,11H,4,6-7H2,1-3H3/b9-5+
InChIKeyGWNKJFGAUWVFBR-WEVVVXLNSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.69
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-methylpentan-2-yl but-2-enoate
CID 86762558
3-[(E)-but-2-enoyl]oxybutan-2-yl (E)-but-2-enoate
CID 101312230
[(3S)-dec-1-en-3-yl] (E)-but-2-enoate
CID 102131793
3,3-dimethylhexan-2-yl (E)-but-2-enoate
CID 129033524
1-sulfanylethyl but-2-enoate
CID 173263515
diethyl 2-non-1-en-4-yn-3-ylpropanedioate
CID 101052810
1,3-dihydroxypropan-2-yl but-2-enoate
CID 151832550
[(E)-pent-3-en-2-yl] (E)-but-2-enoate
CID 14910863
(2E,4E)-dodeca-2,4-dien-7-yn-6-one
CID 134857744
dodecyl (E)-but-2-enoate
CID 5462914
but-2-enoyl pentanoate
CID 57274282
(E)-non-2-en-4-yne
CID 5367387

Frequently Asked Questions

What is the IUPAC name of oct-3-yn-2-yl (E)-but-2-enoate?
The IUPAC name of oct-3-yn-2-yl (E)-but-2-enoate (CID 102254043) is oct-3-yn-2-yl (E)-but-2-enoate.
What is the SMILES notation for oct-3-yn-2-yl (E)-but-2-enoate?
The canonical SMILES for oct-3-yn-2-yl (E)-but-2-enoate is C/C=C/C(=O)OC(C)C#CCCCC.
What is the InChIKey of oct-3-yn-2-yl (E)-but-2-enoate?
The InChIKey is GWNKJFGAUWVFBR-WEVVVXLNSA-N. The full InChI is InChI=1S/C12H18O2/c1-4-6-7-8-10-11(3)14-12(13)9-5-2/h5,9,11H,4,6-7H2,1-3H3/b9-5+.
What are the key properties of oct-3-yn-2-yl (E)-but-2-enoate?
oct-3-yn-2-yl (E)-but-2-enoate has a molecular weight of 194.27 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for oct-3-yn-2-yl (E)-but-2-enoate is sourced from PubChem (CID 102254043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).