oct-2-ynyl 3-oxobutanoate

C12H18O3 — CID 10330750

IUPACoct-2-ynyl 3-oxobutanoate
SMILESCCCCCC#CCOC(=O)CC(C)=O
InChIInChI=1S/C12H18O3/c1-3-4-5-6-7-8-9-15-12(14)10-11(2)13/h3-6,9-10H2,1-2H3
InChIKeyFVPKSJMTAOWWNK-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.09
Rot. Bonds6

About oct-2-ynyl 3-oxobutanoate

oct-2-ynyl 3-oxobutanoate (PubChem CID 10330750) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is oct-2-ynyl 3-oxobutanoate.

Molecular Properties

Compound Nameoct-2-ynyl 3-oxobutanoate
PubChem CID10330750
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Nameoct-2-ynyl 3-oxobutanoate
SMILESCCCCCC#CCOC(=O)CC(C)=O
InChIInChI=1S/C12H18O3/c1-3-4-5-6-7-8-9-15-12(14)10-11(2)13/h3-6,9-10H2,1-2H3
InChIKeyFVPKSJMTAOWWNK-UHFFFAOYSA-N
XLogP2.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

hept-2-ynyl hexanoate
CID 175496353
1-O-(3-methylbut-3-enyl) 4-O-tridec-2-ynyl butanedioate
CID 91694804
hex-2-ynyl octanoate
CID 175943917
3-hydroxyprop-2-ynyl 3-oxobutanoate
CID 88827468
but-2-ynyl 3-oxobutanoate
CID 10241009
non-2-ynyl 8-(2-hydroxyethylamino)octanoate
CID 164552768
tetradecyl 3-oxobutanoate
CID 3018053
dodecyl 3-oxobutanoate;iridium(3+)
CID 159927112
4-O-decan-2-yl 1-O-tridec-2-ynyl butanedioate
CID 91702016
CID 157257666
CID 157257666
methyl octadec-9-ynoate
CID 534587
ethyl undec-5-ynoate
CID 135056494

Frequently Asked Questions

What is the IUPAC name of oct-2-ynyl 3-oxobutanoate?
The IUPAC name of oct-2-ynyl 3-oxobutanoate (CID 10330750) is oct-2-ynyl 3-oxobutanoate.
What is the SMILES notation for oct-2-ynyl 3-oxobutanoate?
The canonical SMILES for oct-2-ynyl 3-oxobutanoate is CCCCCC#CCOC(=O)CC(C)=O.
What is the InChIKey of oct-2-ynyl 3-oxobutanoate?
The InChIKey is FVPKSJMTAOWWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-3-4-5-6-7-8-9-15-12(14)10-11(2)13/h3-6,9-10H2,1-2H3.
What are the key properties of oct-2-ynyl 3-oxobutanoate?
oct-2-ynyl 3-oxobutanoate has a molecular weight of 210.27 g/mol, XLogP of 2.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oct-2-ynyl 3-oxobutanoate is sourced from PubChem (CID 10330750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).