hexanedioate;hexanedioic acid

C12H18O8-2 — CID 90469810

IUPAChexanedioate;hexanedioic acid
SMILESO=C(O)CCCCC(=O)O.O=C([O-])CCCCC(=O)[O-]
InChIInChI=1S/2C6H10O4/c2*7-5(8)3-1-2-4-6(9)10/h2*1-4H2,(H,7,8)(H,9,10)/p-2
InChIKeyYVSCCMNRWFOKDU-UHFFFAOYSA-L
MW290.27 g/mol
LogP-1.24
Rot. Bonds10

About hexanedioate;hexanedioic acid

hexanedioate;hexanedioic acid (PubChem CID 90469810) has the molecular formula C12H18O8-2 and a molecular weight of 290.27 g/mol. Its IUPAC name is hexanedioate;hexanedioic acid.

Molecular Properties

Compound Namehexanedioate;hexanedioic acid
PubChem CID90469810
Molecular FormulaC12H18O8-2
Molecular Weight290.27 g/mol
Exact Mass290.10
IUPAC Namehexanedioate;hexanedioic acid
SMILESO=C(O)CCCCC(=O)O.O=C([O-])CCCCC(=O)[O-]
InChIInChI=1S/2C6H10O4/c2*7-5(8)3-1-2-4-6(9)10/h2*1-4H2,(H,7,8)(H,9,10)/p-2
InChIKeyYVSCCMNRWFOKDU-UHFFFAOYSA-L
XLogP-1.24
TPSA154.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 5-1.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diazanium;hexanedioate;hexanedioic acid
CID 159515789
7-hydroxy-7-oxoheptanoate
CID 5459958
lithium;butanedioic acid;6-hydroxy-6-oxohexanoate
CID 175049997
disodium;butanedioic acid;hexanedioate
CID 163708561
dipotassium;4-hydroxy-4-oxobutanoate;5-hydroxy-5-oxopentanoate
CID 158109252
potassium;hexanoate;hexanoic acid
CID 175726310
aluminum;tris(hexanoate);nonadecakis(hexanoic acid)
CID 175347861
sodium;docosanoic acid;octadecanoate
CID 174660155
strontium;bis(octadecanoate);octadecanoic acid
CID 159373393
dimagnesium;tetrakis(octadecanoate);hexakis(octadecanoic acid)
CID 173319614
magnesium;bis(octadecanoate);octadecanoic acid
CID 158576428
sodium;hexadecanoate;hexadecanoic acid
CID 159365282

Frequently Asked Questions

What is the IUPAC name of hexanedioate;hexanedioic acid?
The IUPAC name of hexanedioate;hexanedioic acid (CID 90469810) is hexanedioate;hexanedioic acid.
What is the SMILES notation for hexanedioate;hexanedioic acid?
The canonical SMILES for hexanedioate;hexanedioic acid is O=C(O)CCCCC(=O)O.O=C([O-])CCCCC(=O)[O-].
What is the InChIKey of hexanedioate;hexanedioic acid?
The InChIKey is YVSCCMNRWFOKDU-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6H10O4/c2*7-5(8)3-1-2-4-6(9)10/h2*1-4H2,(H,7,8)(H,9,10)/p-2.
What are the key properties of hexanedioate;hexanedioic acid?
hexanedioate;hexanedioic acid has a molecular weight of 290.27 g/mol, XLogP of -1.24, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexanedioate;hexanedioic acid is sourced from PubChem (CID 90469810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).