dodecanedioic acid

C12H22O4 — CID 12736

IUPACdodecanedioic acid
SMILESO=C(O)CCCCCCCCCCC(=O)O
InChIInChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16)
InChIKeyTVIDDXQYHWJXFK-UHFFFAOYSA-N
MW230.30 g/mol
LogP3.06
Rot. Bonds11

About dodecanedioic acid

dodecanedioic acid (PubChem CID 12736) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is dodecanedioic acid.

Molecular Properties

Compound Namedodecanedioic acid
PubChem CID12736
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Namedodecanedioic acid
SMILESO=C(O)CCCCCCCCCCC(=O)O
InChIInChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16)
InChIKeyTVIDDXQYHWJXFK-UHFFFAOYSA-N
XLogP3.06
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 53.06
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
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
Docosanoic Acid
CID 8215

Frequently Asked Questions

What is the IUPAC name of dodecanedioic acid?
The IUPAC name of dodecanedioic acid (CID 12736) is dodecanedioic acid.
What is the SMILES notation for dodecanedioic acid?
The canonical SMILES for dodecanedioic acid is O=C(O)CCCCCCCCCCC(=O)O.
What is the InChIKey of dodecanedioic acid?
The InChIKey is TVIDDXQYHWJXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16).
What are the key properties of dodecanedioic acid?
dodecanedioic acid has a molecular weight of 230.30 g/mol, XLogP of 3.06, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodecanedioic acid is sourced from PubChem (CID 12736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).