decane-1,1,1-triol

C10H22O3 — CID 22625455

IUPACdecane-1,1,1-triol
SMILESCCCCCCCCCC(O)(O)O
InChIInChI=1S/C10H22O3/c1-2-3-4-5-6-7-8-9-10(11,12)13/h11-13H,2-9H2,1H3
InChIKeyFJHRECUSWHZZGD-UHFFFAOYSA-N
MW190.28 g/mol
LogP1.76
Rot. Bonds8

About decane-1,1,1-triol

decane-1,1,1-triol (PubChem CID 22625455) has the molecular formula C10H22O3 and a molecular weight of 190.28 g/mol. Its IUPAC name is decane-1,1,1-triol.

Molecular Properties

Compound Namedecane-1,1,1-triol
PubChem CID22625455
Molecular FormulaC10H22O3
Molecular Weight190.28 g/mol
Exact Mass190.16
IUPAC Namedecane-1,1,1-triol
SMILESCCCCCCCCCC(O)(O)O
InChIInChI=1S/C10H22O3/c1-2-3-4-5-6-7-8-9-10(11,12)13/h11-13H,2-9H2,1H3
InChIKeyFJHRECUSWHZZGD-UHFFFAOYSA-N
XLogP1.76
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.28
LogP ≤ 51.76
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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Frequently Asked Questions

What is the IUPAC name of decane-1,1,1-triol?
The IUPAC name of decane-1,1,1-triol (CID 22625455) is decane-1,1,1-triol.
What is the SMILES notation for decane-1,1,1-triol?
The canonical SMILES for decane-1,1,1-triol is CCCCCCCCCC(O)(O)O.
What is the InChIKey of decane-1,1,1-triol?
The InChIKey is FJHRECUSWHZZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O3/c1-2-3-4-5-6-7-8-9-10(11,12)13/h11-13H,2-9H2,1H3.
What are the key properties of decane-1,1,1-triol?
decane-1,1,1-triol has a molecular weight of 190.28 g/mol, XLogP of 1.76, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for decane-1,1,1-triol is sourced from PubChem (CID 22625455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).