dodecane-1,1,1-triol

C12H26O3 — CID 22412604

IUPACdodecane-1,1,1-triol
SMILESCCCCCCCCCCCC(O)(O)O
InChIInChI=1S/C12H26O3/c1-2-3-4-5-6-7-8-9-10-11-12(13,14)15/h13-15H,2-11H2,1H3
InChIKeyUMPQITWUJHXCDG-UHFFFAOYSA-N
MW218.34 g/mol
LogP2.54
Rot. Bonds10

About dodecane-1,1,1-triol

dodecane-1,1,1-triol (PubChem CID 22412604) has the molecular formula C12H26O3 and a molecular weight of 218.34 g/mol. Its IUPAC name is dodecane-1,1,1-triol.

Molecular Properties

Compound Namedodecane-1,1,1-triol
PubChem CID22412604
Molecular FormulaC12H26O3
Molecular Weight218.34 g/mol
Exact Mass218.19
IUPAC Namedodecane-1,1,1-triol
SMILESCCCCCCCCCCCC(O)(O)O
InChIInChI=1S/C12H26O3/c1-2-3-4-5-6-7-8-9-10-11-12(13,14)15/h13-15H,2-11H2,1H3
InChIKeyUMPQITWUJHXCDG-UHFFFAOYSA-N
XLogP2.54
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

triacontane-1,1,1-triol
CID 87376487
hexadecane-1,1,1-triol;hydrobromide
CID 174918449
hexane-1,6-diol;hexane-1,1,1-triol
CID 157140368
octadecane-1,1,1,12-tetrol
CID 158364721
7-hexylhexadecan-7-ol
CID 141253911
docosane-10,10-diol
CID 20528880
tritriacontane-15,15,16,16-tetrol
CID 19863089
9-octyloctadecan-9-ol
CID 150674168
7-pentylpentadecan-7-ol
CID 12913436
azanium;2-methylhexadecan-2-ol;bromide
CID 159318325
tetrakis(prop-2-enoic acid);bis(tridecane-1,1,1-triol)
CID 159232683
13-methylheptacosan-13-ol
CID 87343529

Frequently Asked Questions

What is the IUPAC name of dodecane-1,1,1-triol?
The IUPAC name of dodecane-1,1,1-triol (CID 22412604) is dodecane-1,1,1-triol.
What is the SMILES notation for dodecane-1,1,1-triol?
The canonical SMILES for dodecane-1,1,1-triol is CCCCCCCCCCCC(O)(O)O.
What is the InChIKey of dodecane-1,1,1-triol?
The InChIKey is UMPQITWUJHXCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O3/c1-2-3-4-5-6-7-8-9-10-11-12(13,14)15/h13-15H,2-11H2,1H3.
What are the key properties of dodecane-1,1,1-triol?
dodecane-1,1,1-triol has a molecular weight of 218.34 g/mol, XLogP of 2.54, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecane-1,1,1-triol is sourced from PubChem (CID 22412604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).