9,12-dioxododecanoic acid

C12H20O4 — CID 5312888

IUPAC9,12-dioxododecanoic acid
SMILESO=CCCC(=O)CCCCCCCC(=O)O
InChIInChI=1S/C12H20O4/c13-10-6-8-11(14)7-4-2-1-3-5-9-12(15)16/h10H,1-9H2,(H,15,16)
InChIKeyDRCRMCBLQUKXIB-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.35
Rot. Bonds11

About 9,12-dioxododecanoic acid

9,12-dioxododecanoic acid (PubChem CID 5312888) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 9,12-dioxododecanoic acid.

Molecular Properties

Compound Name9,12-dioxododecanoic acid
PubChem CID5312888
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name9,12-dioxododecanoic acid
SMILESO=CCCC(=O)CCCCCCCC(=O)O
InChIInChI=1S/C12H20O4/c13-10-6-8-11(14)7-4-2-1-3-5-9-12(15)16/h10H,1-9H2,(H,15,16)
InChIKeyDRCRMCBLQUKXIB-UHFFFAOYSA-N
XLogP2.35
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6,19-dioxononadecanoic acid
CID 174486192
butanedioic acid;decanedioic acid;hexanedioic acid
CID 137367158
butanedioic acid;decanedioic acid;hexanedioic acid;octanedioic acid
CID 157217252
(E)-14-oxotetradec-9-enoic acid
CID 118354621
4-hydroxybutanoic acid;4-oxobutanoic acid
CID 89310122
dodecanedioic acid;bis(tridecanedioic acid)
CID 87373965
decanedioic acid;icosanedioic acid
CID 161217033
tridecanedioic acid;undecanedioic acid
CID 158333715
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511
heptadecanedioic acid
CID 3083765
decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid
CID 159068248
tetradecanedioic acid
CID 13185

Frequently Asked Questions

What is the IUPAC name of 9,12-dioxododecanoic acid?
The IUPAC name of 9,12-dioxododecanoic acid (CID 5312888) is 9,12-dioxododecanoic acid.
What is the SMILES notation for 9,12-dioxododecanoic acid?
The canonical SMILES for 9,12-dioxododecanoic acid is O=CCCC(=O)CCCCCCCC(=O)O.
What is the InChIKey of 9,12-dioxododecanoic acid?
The InChIKey is DRCRMCBLQUKXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c13-10-6-8-11(14)7-4-2-1-3-5-9-12(15)16/h10H,1-9H2,(H,15,16).
What are the key properties of 9,12-dioxododecanoic acid?
9,12-dioxododecanoic acid has a molecular weight of 228.29 g/mol, XLogP of 2.35, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,12-dioxododecanoic acid is sourced from PubChem (CID 5312888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).