ethyl 3-hydroxybutanoate;hexanedioic acid

C12H22O7 — CID 175499749

IUPACethyl 3-hydroxybutanoate;hexanedioic acid
SMILESCCOC(=O)CC(C)O.O=C(O)CCCCC(=O)O
InChIInChI=1S/C6H10O4.C6H12O3/c7-5(8)3-1-2-4-6(9)10;1-3-9-6(8)4-5(2)7/h1-4H2,(H,7,8)(H,9,10);5,7H,3-4H2,1-2H3
InChIKeyAXPXRBKHIKPJKG-UHFFFAOYSA-N
MW278.30 g/mol
LogP1.04
Rot. Bonds8

About ethyl 3-hydroxybutanoate;hexanedioic acid

ethyl 3-hydroxybutanoate;hexanedioic acid (PubChem CID 175499749) has the molecular formula C12H22O7 and a molecular weight of 278.30 g/mol. Its IUPAC name is ethyl 3-hydroxybutanoate;hexanedioic acid.

Molecular Properties

Compound Nameethyl 3-hydroxybutanoate;hexanedioic acid
PubChem CID175499749
Molecular FormulaC12H22O7
Molecular Weight278.30 g/mol
Exact Mass278.14
IUPAC Nameethyl 3-hydroxybutanoate;hexanedioic acid
SMILESCCOC(=O)CC(C)O.O=C(O)CCCCC(=O)O
InChIInChI=1S/C6H10O4.C6H12O3/c7-5(8)3-1-2-4-6(9)10;1-3-9-6(8)4-5(2)7/h1-4H2,(H,7,8)(H,9,10);5,7H,3-4H2,1-2H3
InChIKeyAXPXRBKHIKPJKG-UHFFFAOYSA-N
XLogP1.04
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 51.04
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

23-ethoxy-23-oxotricosanoic acid
CID 67326593
21-ethoxy-21-oxohenicosanoic acid
CID 155487301
ethyl 3-hydroxybutanoate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 175499793
3-(3-hydroxybutanoyloxy)propanoic acid
CID 57258254
5-ethoxy-5-oxopentanoic acid;pentanedioic acid
CID 161278417
ethyl 2-hydroxypropanoate;hexanoic acid
CID 175216225
hexanoic acid;3-hydroxybutanoic acid
CID 174511432
ethyl octanoate;octanoic acid
CID 18625122
O-ethyl butanethioate;ethyl 3-hydroxybutanoate
CID 175802276
ethane-1,1-diol;hexanedioic acid
CID 160553867
9-(3-ethoxy-3-oxopropoxy)-9-oxononanoic acid
CID 152519011
hexanedioic acid;hexane-2,5-diol
CID 160536258

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxybutanoate;hexanedioic acid?
The IUPAC name of ethyl 3-hydroxybutanoate;hexanedioic acid (CID 175499749) is ethyl 3-hydroxybutanoate;hexanedioic acid.
What is the SMILES notation for ethyl 3-hydroxybutanoate;hexanedioic acid?
The canonical SMILES for ethyl 3-hydroxybutanoate;hexanedioic acid is CCOC(=O)CC(C)O.O=C(O)CCCCC(=O)O.
What is the InChIKey of ethyl 3-hydroxybutanoate;hexanedioic acid?
The InChIKey is AXPXRBKHIKPJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4.C6H12O3/c7-5(8)3-1-2-4-6(9)10;1-3-9-6(8)4-5(2)7/h1-4H2,(H,7,8)(H,9,10);5,7H,3-4H2,1-2H3.
What are the key properties of ethyl 3-hydroxybutanoate;hexanedioic acid?
ethyl 3-hydroxybutanoate;hexanedioic acid has a molecular weight of 278.30 g/mol, XLogP of 1.04, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxybutanoate;hexanedioic acid is sourced from PubChem (CID 175499749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).