dodecane-1,12-diol;dodecanoic acid

C24H50O4 — CID 87364102

IUPACdodecane-1,12-diol;dodecanoic acid
SMILESCCCCCCCCCCCC(=O)O.OCCCCCCCCCCCCO
InChIInChI=1S/C12H24O2.C12H26O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;13-11-9-7-5-3-1-2-4-6-8-10-12-14/h2-11H2,1H3,(H,13,14);13-14H,1-12H2
InChIKeyQGIALZCZPXCNON-UHFFFAOYSA-N
MW402.66 g/mol
LogP6.86
Rot. Bonds21

About dodecane-1,12-diol;dodecanoic acid

dodecane-1,12-diol;dodecanoic acid (PubChem CID 87364102) has the molecular formula C24H50O4 and a molecular weight of 402.66 g/mol. Its IUPAC name is dodecane-1,12-diol;dodecanoic acid.

Molecular Properties

Compound Namedodecane-1,12-diol;dodecanoic acid
PubChem CID87364102
Molecular FormulaC24H50O4
Molecular Weight402.66 g/mol
Exact Mass402.37
IUPAC Namedodecane-1,12-diol;dodecanoic acid
SMILESCCCCCCCCCCCC(=O)O.OCCCCCCCCCCCCO
InChIInChI=1S/C12H24O2.C12H26O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;13-11-9-7-5-3-1-2-4-6-8-10-12-14/h2-11H2,1H3,(H,13,14);13-14H,1-12H2
InChIKeyQGIALZCZPXCNON-UHFFFAOYSA-N
XLogP6.86
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.66
LogP ≤ 56.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dodecanoic acid;hexadecan-1-ol;octadecane
CID 175592035
heptanoic acid;bis(octadecan-1-ol);octanoic acid
CID 175488622
18-hydroxyoctadecanoic acid;octadecanoic acid
CID 87989364
butan-1-ol;octadecanoic acid;zirconium
CID 141168170
butanedioic acid;octadecan-1-ol
CID 174509049
butan-1-ol;decanedioic acid
CID 174423562
butanedioic acid;decanoic acid;ethane-1,2-diol
CID 174941977
henicosane;tricosanoic acid
CID 175935357
decanoic acid;tetradecanoic acid
CID 87611521
decanedioic acid;dodecane
CID 159822517
dodecanoic acid
CID 158803546
decanoic acid;pentadecanoic acid
CID 157343657

Frequently Asked Questions

What is the IUPAC name of dodecane-1,12-diol;dodecanoic acid?
The IUPAC name of dodecane-1,12-diol;dodecanoic acid (CID 87364102) is dodecane-1,12-diol;dodecanoic acid.
What is the SMILES notation for dodecane-1,12-diol;dodecanoic acid?
The canonical SMILES for dodecane-1,12-diol;dodecanoic acid is CCCCCCCCCCCC(=O)O.OCCCCCCCCCCCCO.
What is the InChIKey of dodecane-1,12-diol;dodecanoic acid?
The InChIKey is QGIALZCZPXCNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2.C12H26O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;13-11-9-7-5-3-1-2-4-6-8-10-12-14/h2-11H2,1H3,(H,13,14);13-14H,1-12H2.
What are the key properties of dodecane-1,12-diol;dodecanoic acid?
dodecane-1,12-diol;dodecanoic acid has a molecular weight of 402.66 g/mol, XLogP of 6.86, 21 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecane-1,12-diol;dodecanoic acid is sourced from PubChem (CID 87364102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).