2-cycloheptylpropane-1,1,1-triol

C10H20O3 — CID 175365062

IUPAC2-cycloheptylpropane-1,1,1-triol
SMILESCC(C1CCCCCC1)C(O)(O)O
InChIInChI=1S/C10H20O3/c1-8(10(11,12)13)9-6-4-2-3-5-7-9/h8-9,11-13H,2-7H2,1H3
InChIKeyVIMBMCGJLJSTEO-UHFFFAOYSA-N
MW188.27 g/mol
LogP1.22
Rot. Bonds2

About 2-cycloheptylpropane-1,1,1-triol

2-cycloheptylpropane-1,1,1-triol (PubChem CID 175365062) has the molecular formula C10H20O3 and a molecular weight of 188.27 g/mol. Its IUPAC name is 2-cycloheptylpropane-1,1,1-triol.

Molecular Properties

Compound Name2-cycloheptylpropane-1,1,1-triol
PubChem CID175365062
Molecular FormulaC10H20O3
Molecular Weight188.27 g/mol
Exact Mass188.14
IUPAC Name2-cycloheptylpropane-1,1,1-triol
SMILESCC(C1CCCCCC1)C(O)(O)O
InChIInChI=1S/C10H20O3/c1-8(10(11,12)13)9-6-4-2-3-5-7-9/h8-9,11-13H,2-7H2,1H3
InChIKeyVIMBMCGJLJSTEO-UHFFFAOYSA-N
XLogP1.22
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cycloheptylpropane-1,1,1-triol?
The IUPAC name of 2-cycloheptylpropane-1,1,1-triol (CID 175365062) is 2-cycloheptylpropane-1,1,1-triol.
What is the SMILES notation for 2-cycloheptylpropane-1,1,1-triol?
The canonical SMILES for 2-cycloheptylpropane-1,1,1-triol is CC(C1CCCCCC1)C(O)(O)O.
What is the InChIKey of 2-cycloheptylpropane-1,1,1-triol?
The InChIKey is VIMBMCGJLJSTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3/c1-8(10(11,12)13)9-6-4-2-3-5-7-9/h8-9,11-13H,2-7H2,1H3.
What are the key properties of 2-cycloheptylpropane-1,1,1-triol?
2-cycloheptylpropane-1,1,1-triol has a molecular weight of 188.27 g/mol, XLogP of 1.22, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cycloheptylpropane-1,1,1-triol is sourced from PubChem (CID 175365062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).