2-octylpropanedioic acid;undecanedioic acid

C22H40O8 — CID 159177053

IUPAC2-octylpropanedioic acid;undecanedioic acid
SMILESCCCCCCCCC(C(=O)O)C(=O)O.O=C(O)CCCCCCCCCC(=O)O
InChIInChI=1S/2C11H20O4/c1-2-3-4-5-6-7-8-9(10(12)13)11(14)15;12-10(13)8-6-4-2-1-3-5-7-9-11(14)15/h9H,2-8H2,1H3,(H,12,13)(H,14,15);1-9H2,(H,12,13)(H,14,15)
InChIKeyKMKKEIOBGHLZGX-UHFFFAOYSA-N
MW432.55 g/mol
LogP5.19
Rot. Bonds19

About 2-octylpropanedioic acid;undecanedioic acid

2-octylpropanedioic acid;undecanedioic acid (PubChem CID 159177053) has the molecular formula C22H40O8 and a molecular weight of 432.55 g/mol. Its IUPAC name is 2-octylpropanedioic acid;undecanedioic acid.

Molecular Properties

Compound Name2-octylpropanedioic acid;undecanedioic acid
PubChem CID159177053
Molecular FormulaC22H40O8
Molecular Weight432.55 g/mol
Exact Mass432.27
IUPAC Name2-octylpropanedioic acid;undecanedioic acid
SMILESCCCCCCCCC(C(=O)O)C(=O)O.O=C(O)CCCCCCCCCC(=O)O
InChIInChI=1S/2C11H20O4/c1-2-3-4-5-6-7-8-9(10(12)13)11(14)15;12-10(13)8-6-4-2-1-3-5-7-9-11(14)15/h9H,2-8H2,1H3,(H,12,13)(H,14,15);1-9H2,(H,12,13)(H,14,15)
InChIKeyKMKKEIOBGHLZGX-UHFFFAOYSA-N
XLogP5.19
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.55
LogP ≤ 55.19
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

dodecanedioic acid;2-undecylpropanedioic acid
CID 160978167
2-nonacosylpropanedioic acid
CID 19851286
2-octylpropanedioic acid
CID 12972
2-icosylpropanedioic acid
CID 11582738
2-octyltetradecanedioic acid
CID 21327661
dodecanoic acid;2-hexyldodecanoic acid
CID 161039741
2-octyltridecanedioic acid
CID 4026101
2-octylheptanedioic acid
CID 14718571
hexanedioic acid;2-octyldodecanoic acid
CID 175292744
2-tetradecyloctadecanedioic acid
CID 57131280
hentriacontane-1,19,26-tricarboxylic acid
CID 174861570
2-decyldecanedioic acid
CID 154173290

Frequently Asked Questions

What is the IUPAC name of 2-octylpropanedioic acid;undecanedioic acid?
The IUPAC name of 2-octylpropanedioic acid;undecanedioic acid (CID 159177053) is 2-octylpropanedioic acid;undecanedioic acid.
What is the SMILES notation for 2-octylpropanedioic acid;undecanedioic acid?
The canonical SMILES for 2-octylpropanedioic acid;undecanedioic acid is CCCCCCCCC(C(=O)O)C(=O)O.O=C(O)CCCCCCCCCC(=O)O.
What is the InChIKey of 2-octylpropanedioic acid;undecanedioic acid?
The InChIKey is KMKKEIOBGHLZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H20O4/c1-2-3-4-5-6-7-8-9(10(12)13)11(14)15;12-10(13)8-6-4-2-1-3-5-7-9-11(14)15/h9H,2-8H2,1H3,(H,12,13)(H,14,15);1-9H2,(H,12,13)(H,14,15).
What are the key properties of 2-octylpropanedioic acid;undecanedioic acid?
2-octylpropanedioic acid;undecanedioic acid has a molecular weight of 432.55 g/mol, XLogP of 5.19, 19 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octylpropanedioic acid;undecanedioic acid is sourced from PubChem (CID 159177053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).