4,7,7-trimethylcyclohept-3-ene-1,2,5-triol

C10H18O3 — CID 22922319

IUPAC4,7,7-trimethylcyclohept-3-ene-1,2,5-triol
SMILESCC1=CC(O)C(O)C(C)(C)CC1O
InChIInChI=1S/C10H18O3/c1-6-4-7(11)9(13)10(2,3)5-8(6)12/h4,7-9,11-13H,5H2,1-3H3
InChIKeyDXRQCYOKDZQHNW-UHFFFAOYSA-N
MW186.25 g/mol
LogP0.45
Rot. Bonds

About 4,7,7-trimethylcyclohept-3-ene-1,2,5-triol

4,7,7-trimethylcyclohept-3-ene-1,2,5-triol (PubChem CID 22922319) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 4,7,7-trimethylcyclohept-3-ene-1,2,5-triol.

Molecular Properties

Compound Name4,7,7-trimethylcyclohept-3-ene-1,2,5-triol
PubChem CID22922319
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name4,7,7-trimethylcyclohept-3-ene-1,2,5-triol
SMILESCC1=CC(O)C(O)C(C)(C)CC1O
InChIInChI=1S/C10H18O3/c1-6-4-7(11)9(13)10(2,3)5-8(6)12/h4,7-9,11-13H,5H2,1-3H3
InChIKeyDXRQCYOKDZQHNW-UHFFFAOYSA-N
XLogP0.45
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,7,7-trimethylcyclohept-3-ene-1,2,5-triol?
The IUPAC name of 4,7,7-trimethylcyclohept-3-ene-1,2,5-triol (CID 22922319) is 4,7,7-trimethylcyclohept-3-ene-1,2,5-triol.
What is the SMILES notation for 4,7,7-trimethylcyclohept-3-ene-1,2,5-triol?
The canonical SMILES for 4,7,7-trimethylcyclohept-3-ene-1,2,5-triol is CC1=CC(O)C(O)C(C)(C)CC1O.
What is the InChIKey of 4,7,7-trimethylcyclohept-3-ene-1,2,5-triol?
The InChIKey is DXRQCYOKDZQHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-6-4-7(11)9(13)10(2,3)5-8(6)12/h4,7-9,11-13H,5H2,1-3H3.
What are the key properties of 4,7,7-trimethylcyclohept-3-ene-1,2,5-triol?
4,7,7-trimethylcyclohept-3-ene-1,2,5-triol has a molecular weight of 186.25 g/mol, XLogP of 0.45, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,7-trimethylcyclohept-3-ene-1,2,5-triol is sourced from PubChem (CID 22922319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).