dodecane-1,1-diol;bis(dodecanoic acid)

C36H74O6 — CID 121388000

IUPACdodecane-1,1-diol;bis(dodecanoic acid)
SMILESCCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(O)O
InChIInChI=1S/C12H26O2.2C12H24O2/c3*1-2-3-4-5-6-7-8-9-10-11-12(13)14/h12-14H,2-11H2,1H3;2*2-11H2,1H3,(H,13,14)
InChIKeyZYBDILSBDWHLRH-UHFFFAOYSA-N
MW602.98 g/mol
LogP11.20
Rot. Bonds30

About dodecane-1,1-diol;bis(dodecanoic acid)

dodecane-1,1-diol;bis(dodecanoic acid) (PubChem CID 121388000) has the molecular formula C36H74O6 and a molecular weight of 602.98 g/mol. Its IUPAC name is dodecane-1,1-diol;bis(dodecanoic acid).

Molecular Properties

Compound Namedodecane-1,1-diol;bis(dodecanoic acid)
PubChem CID121388000
Molecular FormulaC36H74O6
Molecular Weight602.98 g/mol
Exact Mass602.55
IUPAC Namedodecane-1,1-diol;bis(dodecanoic acid)
SMILESCCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(O)O
InChIInChI=1S/C12H26O2.2C12H24O2/c3*1-2-3-4-5-6-7-8-9-10-11-12(13)14/h12-14H,2-11H2,1H3;2*2-11H2,1H3,(H,13,14)
InChIKeyZYBDILSBDWHLRH-UHFFFAOYSA-N
XLogP11.20
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.98
LogP ≤ 511.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

dodecane-1,1-diol;hexanedioic acid
CID 160695318
hexane-1,1-diol;tetradecanedioic acid
CID 175798727
decanedioic acid;tetradecane-1,1-diol
CID 175902897
butane-1,1-diol;bis(hexadecanoic acid)
CID 121387984
butane-1,1-diol;ethane-1,2-diol;hexanedioic acid;hexane-1,1-diol
CID 175065137
(E)-but-2-enedioic acid;hexanedioic acid;bis(hexane-1,1-diol)
CID 175247790
20-hydroxyheptacosanoic acid
CID 169277503
(17R)-17-hydroxydocosanoic acid
CID 163071515
10-hydroxyoctadecanoic acid;octadecanoic acid
CID 162177313
(10S)-10-hydroxyoctadecanoic acid
CID 91864452
15-hydroxypentacosanoic acid
CID 5312784
10-hydroxyhexacosanoic acid
CID 169277522

Frequently Asked Questions

What is the IUPAC name of dodecane-1,1-diol;bis(dodecanoic acid)?
The IUPAC name of dodecane-1,1-diol;bis(dodecanoic acid) (CID 121388000) is dodecane-1,1-diol;bis(dodecanoic acid).
What is the SMILES notation for dodecane-1,1-diol;bis(dodecanoic acid)?
The canonical SMILES for dodecane-1,1-diol;bis(dodecanoic acid) is CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(O)O.
What is the InChIKey of dodecane-1,1-diol;bis(dodecanoic acid)?
The InChIKey is ZYBDILSBDWHLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O2.2C12H24O2/c3*1-2-3-4-5-6-7-8-9-10-11-12(13)14/h12-14H,2-11H2,1H3;2*2-11H2,1H3,(H,13,14).
What are the key properties of dodecane-1,1-diol;bis(dodecanoic acid)?
dodecane-1,1-diol;bis(dodecanoic acid) has a molecular weight of 602.98 g/mol, XLogP of 11.20, 30 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecane-1,1-diol;bis(dodecanoic acid) is sourced from PubChem (CID 121388000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).