dodecane-1,1-diol;hexanedioic acid

C18H36O6 — CID 160695318

IUPACdodecane-1,1-diol;hexanedioic acid
SMILESCCCCCCCCCCCC(O)O.O=C(O)CCCCC(=O)O
InChIInChI=1S/C12H26O2.C6H10O4/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;7-5(8)3-1-2-4-6(9)10/h12-14H,2-11H2,1H3;1-4H2,(H,7,8)(H,9,10)
InChIKeyRPXOTWJSJKMSQV-UHFFFAOYSA-N
MW348.48 g/mol
LogP3.93
Rot. Bonds15

About dodecane-1,1-diol;hexanedioic acid

dodecane-1,1-diol;hexanedioic acid (PubChem CID 160695318) has the molecular formula C18H36O6 and a molecular weight of 348.48 g/mol. Its IUPAC name is dodecane-1,1-diol;hexanedioic acid.

Molecular Properties

Compound Namedodecane-1,1-diol;hexanedioic acid
PubChem CID160695318
Molecular FormulaC18H36O6
Molecular Weight348.48 g/mol
Exact Mass348.25
IUPAC Namedodecane-1,1-diol;hexanedioic acid
SMILESCCCCCCCCCCCC(O)O.O=C(O)CCCCC(=O)O
InChIInChI=1S/C12H26O2.C6H10O4/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;7-5(8)3-1-2-4-6(9)10/h12-14H,2-11H2,1H3;1-4H2,(H,7,8)(H,9,10)
InChIKeyRPXOTWJSJKMSQV-UHFFFAOYSA-N
XLogP3.93
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 53.93
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

hexane-1,1-diol;tetradecanedioic acid
CID 175798727
decanedioic acid;tetradecane-1,1-diol
CID 175902897
dodecane-1,1-diol;bis(dodecanoic acid)
CID 121388000
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;hexanedioic acid?
The IUPAC name of dodecane-1,1-diol;hexanedioic acid (CID 160695318) is dodecane-1,1-diol;hexanedioic acid.
What is the SMILES notation for dodecane-1,1-diol;hexanedioic acid?
The canonical SMILES for dodecane-1,1-diol;hexanedioic acid is CCCCCCCCCCCC(O)O.O=C(O)CCCCC(=O)O.
What is the InChIKey of dodecane-1,1-diol;hexanedioic acid?
The InChIKey is RPXOTWJSJKMSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O2.C6H10O4/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;7-5(8)3-1-2-4-6(9)10/h12-14H,2-11H2,1H3;1-4H2,(H,7,8)(H,9,10).
What are the key properties of dodecane-1,1-diol;hexanedioic acid?
dodecane-1,1-diol;hexanedioic acid has a molecular weight of 348.48 g/mol, XLogP of 3.93, 15 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecane-1,1-diol;hexanedioic acid is sourced from PubChem (CID 160695318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).