acetic acid;ethyl 4-oxopentanoate

C17H32O13 — CID 173361245

IUPACacetic acid;ethyl 4-oxopentanoate
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CCOC(=O)CCC(C)=O
InChIInChI=1S/C7H12O3.5C2H4O2/c1-3-10-7(9)5-4-6(2)8;5*1-2(3)4/h3-5H2,1-2H3;5*1H3,(H,3,4)
InChIKeyCWIQNORKWSHDRL-UHFFFAOYSA-N
MW444.43 g/mol
LogP1.37
Rot. Bonds4

About acetic acid;ethyl 4-oxopentanoate

acetic acid;ethyl 4-oxopentanoate (PubChem CID 173361245) has the molecular formula C17H32O13 and a molecular weight of 444.43 g/mol. Its IUPAC name is acetic acid;ethyl 4-oxopentanoate.

Molecular Properties

Compound Nameacetic acid;ethyl 4-oxopentanoate
PubChem CID173361245
Molecular FormulaC17H32O13
Molecular Weight444.43 g/mol
Exact Mass444.18
IUPAC Nameacetic acid;ethyl 4-oxopentanoate
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CCOC(=O)CCC(C)=O
InChIInChI=1S/C7H12O3.5C2H4O2/c1-3-10-7(9)5-4-6(2)8;5*1-2(3)4/h3-5H2,1-2H3;5*1H3,(H,3,4)
InChIKeyCWIQNORKWSHDRL-UHFFFAOYSA-N
XLogP1.37
TPSA229.87 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.43
LogP ≤ 51.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

acetic acid;ethyl 3-hydroxypropanoate
CID 18372917
1,1-diethoxyethane;ethyl 4-oxopentanoate
CID 139559403
ethyl 4-oxo-4-[4-(4-oxopentanoyl)piperazin-1-yl]butanoate
CID 108570118
acetic acid;ethyl 4-hydroxybutanoate
CID 173148850
ethyl 3-hydroxypropanoate
CID 160663371
benzene;4-ethoxy-4-oxobutanoic acid
CID 67333370
sodium;4-ethoxy-4-oxobutanoic acid;hydride
CID 173021123
acetic acid;ethyl octanoate
CID 173135916
ethyl 4-acetyl-5-hydroxyhex-4-enoate
CID 539072
2-ethoxyethyl 4-oxopentanoate
CID 22556205
4-O-ethyl 1-O-methyl butanedioate
CID 522068
2-oxopropyl 4-oxopentanoate
CID 56979422

Frequently Asked Questions

What is the IUPAC name of acetic acid;ethyl 4-oxopentanoate?
The IUPAC name of acetic acid;ethyl 4-oxopentanoate (CID 173361245) is acetic acid;ethyl 4-oxopentanoate.
What is the SMILES notation for acetic acid;ethyl 4-oxopentanoate?
The canonical SMILES for acetic acid;ethyl 4-oxopentanoate is CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CCOC(=O)CCC(C)=O.
What is the InChIKey of acetic acid;ethyl 4-oxopentanoate?
The InChIKey is CWIQNORKWSHDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3.5C2H4O2/c1-3-10-7(9)5-4-6(2)8;5*1-2(3)4/h3-5H2,1-2H3;5*1H3,(H,3,4).
What are the key properties of acetic acid;ethyl 4-oxopentanoate?
acetic acid;ethyl 4-oxopentanoate has a molecular weight of 444.43 g/mol, XLogP of 1.37, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;ethyl 4-oxopentanoate is sourced from PubChem (CID 173361245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).