octanedioic acid

C8H14O4 — CID 10457

IUPACoctanedioic acid
SMILESO=C(O)CCCCCCC(=O)O
InChIInChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)
InChIKeyTYFQFVWCELRYAO-UHFFFAOYSA-N
MW174.20 g/mol
LogP1.50
Rot. Bonds7

About octanedioic acid

octanedioic acid (PubChem CID 10457) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is octanedioic acid.

Molecular Properties

Compound Nameoctanedioic acid
PubChem CID10457
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Nameoctanedioic acid
SMILESO=C(O)CCCCCCC(=O)O
InChIInChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)
InChIKeyTYFQFVWCELRYAO-UHFFFAOYSA-N
XLogP1.50
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 51.50
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

Octanoic Acid
CID 379
Decanoic Acid
CID 2969
Lauric Acid
CID 3893
Nonanoic Acid
CID 8158
Adipic Acid
CID 196
Palmitic Acid
CID 985
Azelaic Acid
CID 2266
Stearic Acid
CID 5281
Heptanoic Acid
CID 8094
Myristic Acid
CID 11005
Sebacic Acid
CID 5192
Undecanoic Acid
CID 8180

Frequently Asked Questions

What is the IUPAC name of octanedioic acid?
The IUPAC name of octanedioic acid (CID 10457) is octanedioic acid.
What is the SMILES notation for octanedioic acid?
The canonical SMILES for octanedioic acid is O=C(O)CCCCCCC(=O)O.
What is the InChIKey of octanedioic acid?
The InChIKey is TYFQFVWCELRYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12).
What are the key properties of octanedioic acid?
octanedioic acid has a molecular weight of 174.20 g/mol, XLogP of 1.50, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octanedioic acid is sourced from PubChem (CID 10457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).