octadecanoic acid;propanedioic acid

C21H40O6 — CID 159340862

IUPACoctadecanoic acid;propanedioic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O.O=C(O)CC(=O)O
InChIInChI=1S/C18H36O2.C3H4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;4-2(5)1-3(6)7/h2-17H2,1H3,(H,19,20);1H2,(H,4,5)(H,6,7)
InChIKeyLGCUKQRMISIOOC-UHFFFAOYSA-N
MW388.55 g/mol
LogP5.88
Rot. Bonds18

About octadecanoic acid;propanedioic acid

octadecanoic acid;propanedioic acid (PubChem CID 159340862) has the molecular formula C21H40O6 and a molecular weight of 388.55 g/mol. Its IUPAC name is octadecanoic acid;propanedioic acid.

Molecular Properties

Compound Nameoctadecanoic acid;propanedioic acid
PubChem CID159340862
Molecular FormulaC21H40O6
Molecular Weight388.55 g/mol
Exact Mass388.28
IUPAC Nameoctadecanoic acid;propanedioic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O.O=C(O)CC(=O)O
InChIInChI=1S/C18H36O2.C3H4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;4-2(5)1-3(6)7/h2-17H2,1H3,(H,19,20);1H2,(H,4,5)(H,6,7)
InChIKeyLGCUKQRMISIOOC-UHFFFAOYSA-N
XLogP5.88
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.55
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze octadecanoic acid;propanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 57488644
CID 57488644
(1,3,5,7,9-13C5)hexadecanoic acid
CID 71309479
docosanoic acid;bis(tetracosanoic acid)
CID 161141504
hexatriacontanoic acid
CID 87094359
tetradecanoic acid
CID 88995416
bis(decanoic acid);bis(octanoic acid)
CID 160578094
decanoic acid;bis(nonanoic acid)
CID 159376136
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

Frequently Asked Questions

What is the IUPAC name of octadecanoic acid;propanedioic acid?
The IUPAC name of octadecanoic acid;propanedioic acid (CID 159340862) is octadecanoic acid;propanedioic acid.
What is the SMILES notation for octadecanoic acid;propanedioic acid?
The canonical SMILES for octadecanoic acid;propanedioic acid is CCCCCCCCCCCCCCCCCC(=O)O.O=C(O)CC(=O)O.
What is the InChIKey of octadecanoic acid;propanedioic acid?
The InChIKey is LGCUKQRMISIOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2.C3H4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;4-2(5)1-3(6)7/h2-17H2,1H3,(H,19,20);1H2,(H,4,5)(H,6,7).
What are the key properties of octadecanoic acid;propanedioic acid?
octadecanoic acid;propanedioic acid has a molecular weight of 388.55 g/mol, XLogP of 5.88, 18 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octadecanoic acid;propanedioic acid is sourced from PubChem (CID 159340862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).