icosane-3,10-diol

C20H42O2 — CID 141217833

IUPACicosane-3,10-diol
SMILESCCCCCCCCCCC(O)CCCCCCC(O)CC
InChIInChI=1S/C20H42O2/c1-3-5-6-7-8-9-10-14-17-20(22)18-15-12-11-13-16-19(21)4-2/h19-22H,3-18H2,1-2H3
InChIKeyVNCODMNBNYCEBO-UHFFFAOYSA-N
MW314.55 g/mol
LogP5.99
Rot. Bonds17

About icosane-3,10-diol

icosane-3,10-diol (PubChem CID 141217833) has the molecular formula C20H42O2 and a molecular weight of 314.55 g/mol. Its IUPAC name is icosane-3,10-diol.

Molecular Properties

Compound Nameicosane-3,10-diol
PubChem CID141217833
Molecular FormulaC20H42O2
Molecular Weight314.55 g/mol
Exact Mass314.32
IUPAC Nameicosane-3,10-diol
SMILESCCCCCCCCCCC(O)CCCCCCC(O)CC
InChIInChI=1S/C20H42O2/c1-3-5-6-7-8-9-10-14-17-20(22)18-15-12-11-13-16-19(21)4-2/h19-22H,3-18H2,1-2H3
InChIKeyVNCODMNBNYCEBO-UHFFFAOYSA-N
XLogP5.99
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.55
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

icosan-3-ol
CID 14940768
dodecan-3-ol;propane
CID 159624658
decane-3,7-diol;decan-4-ol;nonan-4-ol
CID 159957701
(7R)-hexatriacontan-7-ol
CID 88529159
nonacosane-7,20-diol
CID 174949468
icosan-9-ol
CID 11983377
tetracosan-6-ol
CID 154265400
icosan-6-ol
CID 19931277
hexatriacontan-17-ol
CID 3020851
octacosan-10-ol
CID 22568705
tetratetracontan-22-ol
CID 91434437
(5S)-octadecan-5-ol
CID 98231191

Frequently Asked Questions

What is the IUPAC name of icosane-3,10-diol?
The IUPAC name of icosane-3,10-diol (CID 141217833) is icosane-3,10-diol.
What is the SMILES notation for icosane-3,10-diol?
The canonical SMILES for icosane-3,10-diol is CCCCCCCCCCC(O)CCCCCCC(O)CC.
What is the InChIKey of icosane-3,10-diol?
The InChIKey is VNCODMNBNYCEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42O2/c1-3-5-6-7-8-9-10-14-17-20(22)18-15-12-11-13-16-19(21)4-2/h19-22H,3-18H2,1-2H3.
What are the key properties of icosane-3,10-diol?
icosane-3,10-diol has a molecular weight of 314.55 g/mol, XLogP of 5.99, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for icosane-3,10-diol is sourced from PubChem (CID 141217833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).