but-2-ynyl 4-oxopentanoate

C9H12O3 — CID 159637270

IUPACbut-2-ynyl 4-oxopentanoate
SMILESCC#CCOC(=O)CCC(C)=O
InChIInChI=1S/C9H12O3/c1-3-4-7-12-9(11)6-5-8(2)10/h5-7H2,1-2H3
InChIKeyLWKPODSEDZZMDJ-UHFFFAOYSA-N
MW168.19 g/mol
LogP0.92
Rot. Bonds4

About but-2-ynyl 4-oxopentanoate

but-2-ynyl 4-oxopentanoate (PubChem CID 159637270) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is but-2-ynyl 4-oxopentanoate.

Molecular Properties

Compound Namebut-2-ynyl 4-oxopentanoate
PubChem CID159637270
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Namebut-2-ynyl 4-oxopentanoate
SMILESCC#CCOC(=O)CCC(C)=O
InChIInChI=1S/C9H12O3/c1-3-4-7-12-9(11)6-5-8(2)10/h5-7H2,1-2H3
InChIKeyLWKPODSEDZZMDJ-UHFFFAOYSA-N
XLogP0.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

but-2-ynyl 3-oxobutanoate
CID 10241009
2-oxopropyl 4-oxopentanoate
CID 56979422
acetyloxymethyl 4-oxopentanoate
CID 88539026
bis(3-iodoprop-2-ynyl) butanedioate
CID 57032584
2-[2-[2-[2-(4-oxopentanoyloxy)ethoxy]ethoxy]ethoxy]ethyl 4-oxopentanoate
CID 90396446
acetic acid;ethyl 4-oxopentanoate
CID 173361245
hexane-2,5-dione
CID 8035
2,2,2-trifluoroethyl 4-oxopentanoate
CID 11030771
3-hydroxyprop-2-ynyl 3-oxobutanoate
CID 88827468
but-2-ynyl dimethylphosphorylformate
CID 122645283
methane;methyl 4-oxopentanoate
CID 157451764
methyl 4-oxopentanoate;propan-2-one
CID 102601184

Frequently Asked Questions

What is the IUPAC name of but-2-ynyl 4-oxopentanoate?
The IUPAC name of but-2-ynyl 4-oxopentanoate (CID 159637270) is but-2-ynyl 4-oxopentanoate.
What is the SMILES notation for but-2-ynyl 4-oxopentanoate?
The canonical SMILES for but-2-ynyl 4-oxopentanoate is CC#CCOC(=O)CCC(C)=O.
What is the InChIKey of but-2-ynyl 4-oxopentanoate?
The InChIKey is LWKPODSEDZZMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-3-4-7-12-9(11)6-5-8(2)10/h5-7H2,1-2H3.
What are the key properties of but-2-ynyl 4-oxopentanoate?
but-2-ynyl 4-oxopentanoate has a molecular weight of 168.19 g/mol, XLogP of 0.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-ynyl 4-oxopentanoate is sourced from PubChem (CID 159637270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).