hexanedioic acid

C6H10O4 — CID 196

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IUPAChexanedioic acid
SMILESO=C(O)CCCCC(=O)O
InChIInChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)
InChIKeyWNLRTRBMVRJNCN-UHFFFAOYSA-N
MW146.14 g/mol
LogP0.72
Rot. Bonds5

About hexanedioic acid

hexanedioic acid (PubChem CID 196) has the molecular formula C6H10O4 and a molecular weight of 146.14 g/mol. Its IUPAC name is hexanedioic acid.

Molecular Properties

Compound Namehexanedioic acid
PubChem CID196
Molecular FormulaC6H10O4
Molecular Weight146.14 g/mol
Exact Mass146.06
IUPAC Namehexanedioic acid
SMILESO=C(O)CCCCC(=O)O
InChIInChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)
InChIKeyWNLRTRBMVRJNCN-UHFFFAOYSA-N
XLogP0.72
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.14
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Heptanoic Acid
CID 8094
Hexanoic Acid
CID 8892
Pimelic Acid
CID 385
Suberic acid
CID 10457
6-Hydroxyhexanoic Acid
CID 14490
monoMethyl adipate
CID 12328
Adipate(2-)
CID 200164
CID 22494954
CID 22494954
Magnesium adipate
CID 24074
6-Oxohexanoic acid
CID 440918
Adipic acid, calcium salt
CID 185482
6-Heptynoic acid
CID 4377950

Frequently Asked Questions

What is the IUPAC name of hexanedioic acid?
The IUPAC name of hexanedioic acid (CID 196) is hexanedioic acid.
What is the SMILES notation for hexanedioic acid?
The canonical SMILES for hexanedioic acid is O=C(O)CCCCC(=O)O.
What is the InChIKey of hexanedioic acid?
The InChIKey is WNLRTRBMVRJNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10).
What are the key properties of hexanedioic acid?
hexanedioic acid has a molecular weight of 146.14 g/mol, XLogP of 0.72, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexanedioic acid is sourced from PubChem (CID 196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).