(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl formate

C11H16O2 — CID 6429195

IUPAC(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl formate
SMILESCC1(C)C2CC=C(COC=O)C1C2
InChIInChI=1S/C11H16O2/c1-11(2)9-4-3-8(6-13-7-12)10(11)5-9/h3,7,9-10H,4-6H2,1-2H3
InChIKeyQHPJGDWWLWJMPM-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.15
Rot. Bonds3

About (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl formate

(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl formate (PubChem CID 6429195) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl formate.

Molecular Properties

Compound Name(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl formate
PubChem CID6429195
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl formate
SMILESCC1(C)C2CC=C(COC=O)C1C2
InChIInChI=1S/C11H16O2/c1-11(2)9-4-3-8(6-13-7-12)10(11)5-9/h3,7,9-10H,4-6H2,1-2H3
InChIKeyQHPJGDWWLWJMPM-UHFFFAOYSA-N
XLogP2.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl formate?
The IUPAC name of (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl formate (CID 6429195) is (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl formate.
What is the SMILES notation for (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl formate?
The canonical SMILES for (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl formate is CC1(C)C2CC=C(COC=O)C1C2.
What is the InChIKey of (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl formate?
The InChIKey is QHPJGDWWLWJMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-11(2)9-4-3-8(6-13-7-12)10(11)5-9/h3,7,9-10H,4-6H2,1-2H3.
What are the key properties of (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl formate?
(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl formate has a molecular weight of 180.25 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl formate is sourced from PubChem (CID 6429195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).