5-butoxy-5-oxopentanoic acid;ethane-1,2-diol

C11H22O6 — CID 174901501

IUPAC5-butoxy-5-oxopentanoic acid;ethane-1,2-diol
SMILESCCCCOC(=O)CCCC(=O)O.OCCO
InChIInChI=1S/C9H16O4.C2H6O2/c1-2-3-7-13-9(12)6-4-5-8(10)11;3-1-2-4/h2-7H2,1H3,(H,10,11);3-4H,1-2H2
InChIKeyODNPGJFXLMPBAC-UHFFFAOYSA-N
MW250.29 g/mol
LogP0.56
Rot. Bonds8

About 5-butoxy-5-oxopentanoic acid;ethane-1,2-diol

5-butoxy-5-oxopentanoic acid;ethane-1,2-diol (PubChem CID 174901501) has the molecular formula C11H22O6 and a molecular weight of 250.29 g/mol. Its IUPAC name is 5-butoxy-5-oxopentanoic acid;ethane-1,2-diol.

Molecular Properties

Compound Name5-butoxy-5-oxopentanoic acid;ethane-1,2-diol
PubChem CID174901501
Molecular FormulaC11H22O6
Molecular Weight250.29 g/mol
Exact Mass250.14
IUPAC Name5-butoxy-5-oxopentanoic acid;ethane-1,2-diol
SMILESCCCCOC(=O)CCCC(=O)O.OCCO
InChIInChI=1S/C9H16O4.C2H6O2/c1-2-3-7-13-9(12)6-4-5-8(10)11;3-1-2-4/h2-7H2,1H3,(H,10,11);3-4H,1-2H2
InChIKeyODNPGJFXLMPBAC-UHFFFAOYSA-N
XLogP0.56
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis(dibutyl pentanedioate);hexanedioic acid
CID 174889262
decanedioic acid;dibutyl hexanedioate
CID 126582409
dibutyl octanedioate;heptanoic acid
CID 158893161
butyl hexadecanoate;octadecanoic acid
CID 87698392
5-decoxy-5-oxopentanoic acid
CID 53431398
butyl octadecanoate;tetradecanoic acid
CID 18459458
butyl butanoate;hexanedioic acid
CID 175231996
6-[4-(5-carboxypentanoyloxy)butoxy]-6-oxohexanoic acid;ethane-1,2-diol
CID 87078345
21-tetradecanoyloxyhenicosanoic acid
CID 170564306
dioctyl decanedioate;6-octoxy-6-oxohexanoic acid
CID 158310506
octadecakis(decanoic acid);bis(tridecyl decanoate)
CID 174050313
6-octacosoxy-6-oxohexanoic acid
CID 154142951

Frequently Asked Questions

What is the IUPAC name of 5-butoxy-5-oxopentanoic acid;ethane-1,2-diol?
The IUPAC name of 5-butoxy-5-oxopentanoic acid;ethane-1,2-diol (CID 174901501) is 5-butoxy-5-oxopentanoic acid;ethane-1,2-diol.
What is the SMILES notation for 5-butoxy-5-oxopentanoic acid;ethane-1,2-diol?
The canonical SMILES for 5-butoxy-5-oxopentanoic acid;ethane-1,2-diol is CCCCOC(=O)CCCC(=O)O.OCCO.
What is the InChIKey of 5-butoxy-5-oxopentanoic acid;ethane-1,2-diol?
The InChIKey is ODNPGJFXLMPBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4.C2H6O2/c1-2-3-7-13-9(12)6-4-5-8(10)11;3-1-2-4/h2-7H2,1H3,(H,10,11);3-4H,1-2H2.
What are the key properties of 5-butoxy-5-oxopentanoic acid;ethane-1,2-diol?
5-butoxy-5-oxopentanoic acid;ethane-1,2-diol has a molecular weight of 250.29 g/mol, XLogP of 0.56, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-5-oxopentanoic acid;ethane-1,2-diol is sourced from PubChem (CID 174901501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).