5-methoxy-4,7,7-trimethylcyclohept-3-ene-1,2-diol

C11H20O3 — CID 22922327

IUPAC5-methoxy-4,7,7-trimethylcyclohept-3-ene-1,2-diol
SMILESCOC1CC(C)(C)C(O)C(O)C=C1C
InChIInChI=1S/C11H20O3/c1-7-5-8(12)10(13)11(2,3)6-9(7)14-4/h5,8-10,12-13H,6H2,1-4H3
InChIKeyNLNVMUVSJXPDHC-UHFFFAOYSA-N
MW200.28 g/mol
LogP1.10
Rot. Bonds1

About 5-methoxy-4,7,7-trimethylcyclohept-3-ene-1,2-diol

5-methoxy-4,7,7-trimethylcyclohept-3-ene-1,2-diol (PubChem CID 22922327) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is 5-methoxy-4,7,7-trimethylcyclohept-3-ene-1,2-diol.

Molecular Properties

Compound Name5-methoxy-4,7,7-trimethylcyclohept-3-ene-1,2-diol
PubChem CID22922327
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name5-methoxy-4,7,7-trimethylcyclohept-3-ene-1,2-diol
SMILESCOC1CC(C)(C)C(O)C(O)C=C1C
InChIInChI=1S/C11H20O3/c1-7-5-8(12)10(13)11(2,3)6-9(7)14-4/h5,8-10,12-13H,6H2,1-4H3
InChIKeyNLNVMUVSJXPDHC-UHFFFAOYSA-N
XLogP1.10
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 51.10
H-Bond Donors ≤ 52
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 5-methoxy-4,7,7-trimethylcyclohept-3-ene-1,2-diol?
The IUPAC name of 5-methoxy-4,7,7-trimethylcyclohept-3-ene-1,2-diol (CID 22922327) is 5-methoxy-4,7,7-trimethylcyclohept-3-ene-1,2-diol.
What is the SMILES notation for 5-methoxy-4,7,7-trimethylcyclohept-3-ene-1,2-diol?
The canonical SMILES for 5-methoxy-4,7,7-trimethylcyclohept-3-ene-1,2-diol is COC1CC(C)(C)C(O)C(O)C=C1C.
What is the InChIKey of 5-methoxy-4,7,7-trimethylcyclohept-3-ene-1,2-diol?
The InChIKey is NLNVMUVSJXPDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-7-5-8(12)10(13)11(2,3)6-9(7)14-4/h5,8-10,12-13H,6H2,1-4H3.
What are the key properties of 5-methoxy-4,7,7-trimethylcyclohept-3-ene-1,2-diol?
5-methoxy-4,7,7-trimethylcyclohept-3-ene-1,2-diol has a molecular weight of 200.28 g/mol, XLogP of 1.10, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4,7,7-trimethylcyclohept-3-ene-1,2-diol is sourced from PubChem (CID 22922327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).