acetic acid;ethyl 4-hydroxybutanoate

C34H68O31 — CID 173148850

IUPACacetic acid;ethyl 4-hydroxybutanoate
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CCOC(=O)CCCO
InChIInChI=1S/C6H12O3.14C2H4O2/c1-2-9-6(8)4-3-5-7;14*1-2(3)4/h7H,2-5H2,1H3;14*1H3,(H,3,4)
InChIKeyANTGVOYCVZPHMO-UHFFFAOYSA-N
MW972.89 g/mol
LogP1.59
Rot. Bonds4

About acetic acid;ethyl 4-hydroxybutanoate

acetic acid;ethyl 4-hydroxybutanoate (PubChem CID 173148850) has the molecular formula C34H68O31 and a molecular weight of 972.89 g/mol. Its IUPAC name is acetic acid;ethyl 4-hydroxybutanoate.

Molecular Properties

Compound Nameacetic acid;ethyl 4-hydroxybutanoate
PubChem CID173148850
Molecular FormulaC34H68O31
Molecular Weight972.89 g/mol
Exact Mass972.37
IUPAC Nameacetic acid;ethyl 4-hydroxybutanoate
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CCOC(=O)CCCO
InChIInChI=1S/C6H12O3.14C2H4O2/c1-2-9-6(8)4-3-5-7;14*1-2(3)4/h7H,2-5H2,1H3;14*1H3,(H,3,4)
InChIKeyANTGVOYCVZPHMO-UHFFFAOYSA-N
XLogP1.59
TPSA568.73 Ų
H-Bond Donors15
H-Bond Acceptors17
Rotatable Bonds4
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500972.89
LogP ≤ 51.59
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1017

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Related Compounds

cyclohexane;ethyl 4-hydroxybutanoate
CID 67158425
acetic acid;ethyl 3-hydroxypropanoate
CID 18372917
diethyl hexanedioate
CID 160747628
acetic acid;ethyl octanoate
CID 173135916
ethyl octadecanoate;octadecan-1-ol
CID 167711547
ethyl 3-hydroxypropanoate
CID 160663371
diethyl icosanedioate
CID 5058538
(12-ethoxy-12-oxododecyl) 12-hydroxydodecanoate
CID 135019487
acetic acid;ethyl 4-oxopentanoate
CID 173361245
5-ethoxy-5-oxopentanoic acid;pentanedioic acid
CID 161278417
butan-1-ol;ethyl butanoate;methane
CID 159268978
ethyl 4-(4-hydroxybutylamino)butanoate
CID 64580289

Frequently Asked Questions

What is the IUPAC name of acetic acid;ethyl 4-hydroxybutanoate?
The IUPAC name of acetic acid;ethyl 4-hydroxybutanoate (CID 173148850) is acetic acid;ethyl 4-hydroxybutanoate.
What is the SMILES notation for acetic acid;ethyl 4-hydroxybutanoate?
The canonical SMILES for acetic acid;ethyl 4-hydroxybutanoate is CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CCOC(=O)CCCO.
What is the InChIKey of acetic acid;ethyl 4-hydroxybutanoate?
The InChIKey is ANTGVOYCVZPHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3.14C2H4O2/c1-2-9-6(8)4-3-5-7;14*1-2(3)4/h7H,2-5H2,1H3;14*1H3,(H,3,4).
What are the key properties of acetic acid;ethyl 4-hydroxybutanoate?
acetic acid;ethyl 4-hydroxybutanoate has a molecular weight of 972.89 g/mol, XLogP of 1.59, 4 rotatable bonds, 15 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;ethyl 4-hydroxybutanoate is sourced from PubChem (CID 173148850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).