2-[1-[2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethoxy]propan-2-yloxy]ethanol

C16H28O3 — CID 22894539

IUPAC2-[1-[2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethoxy]propan-2-yloxy]ethanol
SMILESCC(COCCC1=CCC2CC1C2(C)C)OCCO
InChIInChI=1S/C16H28O3/c1-12(19-9-7-17)11-18-8-6-13-4-5-14-10-15(13)16(14,2)3/h4,12,14-15,17H,5-11H2,1-3H3
InChIKeyNYLAVLIFFRFRPY-UHFFFAOYSA-N
MW268.40 g/mol
LogP2.78
Rot. Bonds8

About 2-[1-[2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethoxy]propan-2-yloxy]ethanol

2-[1-[2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethoxy]propan-2-yloxy]ethanol (PubChem CID 22894539) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is 2-[1-[2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethoxy]propan-2-yloxy]ethanol.

Molecular Properties

Compound Name2-[1-[2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethoxy]propan-2-yloxy]ethanol
PubChem CID22894539
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name2-[1-[2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethoxy]propan-2-yloxy]ethanol
SMILESCC(COCCC1=CCC2CC1C2(C)C)OCCO
InChIInChI=1S/C16H28O3/c1-12(19-9-7-17)11-18-8-6-13-4-5-14-10-15(13)16(14,2)3/h4,12,14-15,17H,5-11H2,1-3H3
InChIKeyNYLAVLIFFRFRPY-UHFFFAOYSA-N
XLogP2.78
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethoxy]propan-2-yloxy]ethanol?
The IUPAC name of 2-[1-[2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethoxy]propan-2-yloxy]ethanol (CID 22894539) is 2-[1-[2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethoxy]propan-2-yloxy]ethanol.
What is the SMILES notation for 2-[1-[2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethoxy]propan-2-yloxy]ethanol?
The canonical SMILES for 2-[1-[2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethoxy]propan-2-yloxy]ethanol is CC(COCCC1=CCC2CC1C2(C)C)OCCO.
What is the InChIKey of 2-[1-[2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethoxy]propan-2-yloxy]ethanol?
The InChIKey is NYLAVLIFFRFRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O3/c1-12(19-9-7-17)11-18-8-6-13-4-5-14-10-15(13)16(14,2)3/h4,12,14-15,17H,5-11H2,1-3H3.
What are the key properties of 2-[1-[2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethoxy]propan-2-yloxy]ethanol?
2-[1-[2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethoxy]propan-2-yloxy]ethanol has a molecular weight of 268.40 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethoxy]propan-2-yloxy]ethanol is sourced from PubChem (CID 22894539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).