decanedioic acid;dodecane

C22H44O4 — CID 159822517

IUPACdecanedioic acid;dodecane
SMILESCCCCCCCCCCCC.O=C(O)CCCCCCCCC(=O)O
InChIInChI=1S/C12H26.C10H18O4/c1-3-5-7-9-11-12-10-8-6-4-2;11-9(12)7-5-3-1-2-4-6-8-10(13)14/h3-12H2,1-2H3;1-8H2,(H,11,12)(H,13,14)
InChIKeyNMKPMSICOHCAHY-UHFFFAOYSA-N
MW372.59 g/mol
LogP7.20
Rot. Bonds18

About decanedioic acid;dodecane

decanedioic acid;dodecane (PubChem CID 159822517) has the molecular formula C22H44O4 and a molecular weight of 372.59 g/mol. Its IUPAC name is decanedioic acid;dodecane.

Molecular Properties

Compound Namedecanedioic acid;dodecane
PubChem CID159822517
Molecular FormulaC22H44O4
Molecular Weight372.59 g/mol
Exact Mass372.32
IUPAC Namedecanedioic acid;dodecane
SMILESCCCCCCCCCCCC.O=C(O)CCCCCCCCC(=O)O
InChIInChI=1S/C12H26.C10H18O4/c1-3-5-7-9-11-12-10-8-6-4-2;11-9(12)7-5-3-1-2-4-6-8-10(13)14/h3-12H2,1-2H3;1-8H2,(H,11,12)(H,13,14)
InChIKeyNMKPMSICOHCAHY-UHFFFAOYSA-N
XLogP7.20
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.59
LogP ≤ 57.20
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

bis(decanoic acid);bis(octanoic acid)
CID 160578094
decanoic acid;bis(nonanoic acid)
CID 159376136
henicosane;tetracontanoic acid
CID 175935348
henicosane;tricosanoic acid
CID 175935357
decanoic acid;tetradecanoic acid
CID 87611521
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024
decanoic acid;bis(dodecanoic acid)
CID 88765096
bis(hexanedioic acid);bis(tridecane)
CID 173306988
decanedioic acid;nonane
CID 25154161
decanoic acid
CID 158633075
decanoic acid;hexanedioic acid
CID 87189912
dodecanoic acid
CID 158187269

Frequently Asked Questions

What is the IUPAC name of decanedioic acid;dodecane?
The IUPAC name of decanedioic acid;dodecane (CID 159822517) is decanedioic acid;dodecane.
What is the SMILES notation for decanedioic acid;dodecane?
The canonical SMILES for decanedioic acid;dodecane is CCCCCCCCCCCC.O=C(O)CCCCCCCCC(=O)O.
What is the InChIKey of decanedioic acid;dodecane?
The InChIKey is NMKPMSICOHCAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26.C10H18O4/c1-3-5-7-9-11-12-10-8-6-4-2;11-9(12)7-5-3-1-2-4-6-8-10(13)14/h3-12H2,1-2H3;1-8H2,(H,11,12)(H,13,14).
What are the key properties of decanedioic acid;dodecane?
decanedioic acid;dodecane has a molecular weight of 372.59 g/mol, XLogP of 7.20, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for decanedioic acid;dodecane is sourced from PubChem (CID 159822517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).