dodecanedioic acid;2-undecylpropanedioic acid

C26H48O8 — CID 160978167

IUPACdodecanedioic acid;2-undecylpropanedioic acid
SMILESCCCCCCCCCCCC(C(=O)O)C(=O)O.O=C(O)CCCCCCCCCCC(=O)O
InChIInChI=1S/C14H26O4.C12H22O4/c1-2-3-4-5-6-7-8-9-10-11-12(13(15)16)14(17)18;13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h12H,2-11H2,1H3,(H,15,16)(H,17,18);1-10H2,(H,13,14)(H,15,16)
InChIKeySZDOLYLKTOYPDI-UHFFFAOYSA-N
MW488.66 g/mol
LogP6.75
Rot. Bonds23

About dodecanedioic acid;2-undecylpropanedioic acid

dodecanedioic acid;2-undecylpropanedioic acid (PubChem CID 160978167) has the molecular formula C26H48O8 and a molecular weight of 488.66 g/mol. Its IUPAC name is dodecanedioic acid;2-undecylpropanedioic acid.

Molecular Properties

Compound Namedodecanedioic acid;2-undecylpropanedioic acid
PubChem CID160978167
Molecular FormulaC26H48O8
Molecular Weight488.66 g/mol
Exact Mass488.33
IUPAC Namedodecanedioic acid;2-undecylpropanedioic acid
SMILESCCCCCCCCCCCC(C(=O)O)C(=O)O.O=C(O)CCCCCCCCCCC(=O)O
InChIInChI=1S/C14H26O4.C12H22O4/c1-2-3-4-5-6-7-8-9-10-11-12(13(15)16)14(17)18;13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h12H,2-11H2,1H3,(H,15,16)(H,17,18);1-10H2,(H,13,14)(H,15,16)
InChIKeySZDOLYLKTOYPDI-UHFFFAOYSA-N
XLogP6.75
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.66
LogP ≤ 56.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-octylpropanedioic acid;undecanedioic acid
CID 159177053
2-nonacosylpropanedioic acid
CID 19851286
2-octylpropanedioic acid
CID 12972
2-icosylpropanedioic acid
CID 11582738
2-octyltetradecanedioic acid
CID 21327661
hexanedioic acid;2-octyldodecanoic acid
CID 175292744
2-octyltridecanedioic acid
CID 4026101
2-octylheptanedioic acid
CID 14718571
2-decyldecanedioic acid
CID 154173290
2-tetradecyloctadecanedioic acid
CID 57131280
hentriacontane-1,19,26-tricarboxylic acid
CID 174861570
dodecanoic acid;2-hexyldodecanoic acid
CID 161039741

Frequently Asked Questions

What is the IUPAC name of dodecanedioic acid;2-undecylpropanedioic acid?
The IUPAC name of dodecanedioic acid;2-undecylpropanedioic acid (CID 160978167) is dodecanedioic acid;2-undecylpropanedioic acid.
What is the SMILES notation for dodecanedioic acid;2-undecylpropanedioic acid?
The canonical SMILES for dodecanedioic acid;2-undecylpropanedioic acid is CCCCCCCCCCCC(C(=O)O)C(=O)O.O=C(O)CCCCCCCCCCC(=O)O.
What is the InChIKey of dodecanedioic acid;2-undecylpropanedioic acid?
The InChIKey is SZDOLYLKTOYPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4.C12H22O4/c1-2-3-4-5-6-7-8-9-10-11-12(13(15)16)14(17)18;13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h12H,2-11H2,1H3,(H,15,16)(H,17,18);1-10H2,(H,13,14)(H,15,16).
What are the key properties of dodecanedioic acid;2-undecylpropanedioic acid?
dodecanedioic acid;2-undecylpropanedioic acid has a molecular weight of 488.66 g/mol, XLogP of 6.75, 23 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecanedioic acid;2-undecylpropanedioic acid is sourced from PubChem (CID 160978167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).