[3-(4,4-dimethylhexoxymethoxy)-2-bicyclo[2.2.2]oct-5-enyl]methanediol

C18H32O4 — CID 91252887

IUPAC[3-(4,4-dimethylhexoxymethoxy)-2-bicyclo[2.2.2]oct-5-enyl]methanediol
SMILESCCC(C)(C)CCCOCOC1C2C=CC(CC2)C1C(O)O
InChIInChI=1S/C18H32O4/c1-4-18(2,3)10-5-11-21-12-22-16-14-8-6-13(7-9-14)15(16)17(19)20/h6,8,13-17,19-20H,4-5,7,9-12H2,1-3H3
InChIKeyDRBLCCQFLCXIED-UHFFFAOYSA-N
MW312.45 g/mol
LogP3.09
Rot. Bonds9

About [3-(4,4-dimethylhexoxymethoxy)-2-bicyclo[2.2.2]oct-5-enyl]methanediol

[3-(4,4-dimethylhexoxymethoxy)-2-bicyclo[2.2.2]oct-5-enyl]methanediol (PubChem CID 91252887) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is [3-(4,4-dimethylhexoxymethoxy)-2-bicyclo[2.2.2]oct-5-enyl]methanediol.

Molecular Properties

Compound Name[3-(4,4-dimethylhexoxymethoxy)-2-bicyclo[2.2.2]oct-5-enyl]methanediol
PubChem CID91252887
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name[3-(4,4-dimethylhexoxymethoxy)-2-bicyclo[2.2.2]oct-5-enyl]methanediol
SMILESCCC(C)(C)CCCOCOC1C2C=CC(CC2)C1C(O)O
InChIInChI=1S/C18H32O4/c1-4-18(2,3)10-5-11-21-12-22-16-14-8-6-13(7-9-14)15(16)17(19)20/h6,8,13-17,19-20H,4-5,7,9-12H2,1-3H3
InChIKeyDRBLCCQFLCXIED-UHFFFAOYSA-N
XLogP3.09
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(4,4-dimethylhexoxymethoxy)-2-bicyclo[2.2.2]oct-5-enyl]methanediol?
The IUPAC name of [3-(4,4-dimethylhexoxymethoxy)-2-bicyclo[2.2.2]oct-5-enyl]methanediol (CID 91252887) is [3-(4,4-dimethylhexoxymethoxy)-2-bicyclo[2.2.2]oct-5-enyl]methanediol.
What is the SMILES notation for [3-(4,4-dimethylhexoxymethoxy)-2-bicyclo[2.2.2]oct-5-enyl]methanediol?
The canonical SMILES for [3-(4,4-dimethylhexoxymethoxy)-2-bicyclo[2.2.2]oct-5-enyl]methanediol is CCC(C)(C)CCCOCOC1C2C=CC(CC2)C1C(O)O.
What is the InChIKey of [3-(4,4-dimethylhexoxymethoxy)-2-bicyclo[2.2.2]oct-5-enyl]methanediol?
The InChIKey is DRBLCCQFLCXIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O4/c1-4-18(2,3)10-5-11-21-12-22-16-14-8-6-13(7-9-14)15(16)17(19)20/h6,8,13-17,19-20H,4-5,7,9-12H2,1-3H3.
What are the key properties of [3-(4,4-dimethylhexoxymethoxy)-2-bicyclo[2.2.2]oct-5-enyl]methanediol?
[3-(4,4-dimethylhexoxymethoxy)-2-bicyclo[2.2.2]oct-5-enyl]methanediol has a molecular weight of 312.45 g/mol, XLogP of 3.09, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4,4-dimethylhexoxymethoxy)-2-bicyclo[2.2.2]oct-5-enyl]methanediol is sourced from PubChem (CID 91252887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).