(2,6-dimethyl-3-bicyclo[3.3.1]non-6-enyl)methyl formate

C13H20O2 — CID 19020351

IUPAC(2,6-dimethyl-3-bicyclo[3.3.1]non-6-enyl)methyl formate
SMILESCC1=CCC2CC1CC(COC=O)C2C
InChIInChI=1S/C13H20O2/c1-9-3-4-11-5-12(9)6-13(10(11)2)7-15-8-14/h3,8,10-13H,4-7H2,1-2H3
InChIKeyNVXUYZGFVOLSAW-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.79
Rot. Bonds3

About (2,6-dimethyl-3-bicyclo[3.3.1]non-6-enyl)methyl formate

(2,6-dimethyl-3-bicyclo[3.3.1]non-6-enyl)methyl formate (PubChem CID 19020351) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is (2,6-dimethyl-3-bicyclo[3.3.1]non-6-enyl)methyl formate.

Molecular Properties

Compound Name(2,6-dimethyl-3-bicyclo[3.3.1]non-6-enyl)methyl formate
PubChem CID19020351
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name(2,6-dimethyl-3-bicyclo[3.3.1]non-6-enyl)methyl formate
SMILESCC1=CCC2CC1CC(COC=O)C2C
InChIInChI=1S/C13H20O2/c1-9-3-4-11-5-12(9)6-13(10(11)2)7-15-8-14/h3,8,10-13H,4-7H2,1-2H3
InChIKeyNVXUYZGFVOLSAW-UHFFFAOYSA-N
XLogP2.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.79
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 (2,6-dimethyl-3-bicyclo[3.3.1]non-6-enyl)methyl formate?
The IUPAC name of (2,6-dimethyl-3-bicyclo[3.3.1]non-6-enyl)methyl formate (CID 19020351) is (2,6-dimethyl-3-bicyclo[3.3.1]non-6-enyl)methyl formate.
What is the SMILES notation for (2,6-dimethyl-3-bicyclo[3.3.1]non-6-enyl)methyl formate?
The canonical SMILES for (2,6-dimethyl-3-bicyclo[3.3.1]non-6-enyl)methyl formate is CC1=CCC2CC1CC(COC=O)C2C.
What is the InChIKey of (2,6-dimethyl-3-bicyclo[3.3.1]non-6-enyl)methyl formate?
The InChIKey is NVXUYZGFVOLSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-9-3-4-11-5-12(9)6-13(10(11)2)7-15-8-14/h3,8,10-13H,4-7H2,1-2H3.
What are the key properties of (2,6-dimethyl-3-bicyclo[3.3.1]non-6-enyl)methyl formate?
(2,6-dimethyl-3-bicyclo[3.3.1]non-6-enyl)methyl formate has a molecular weight of 208.30 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethyl-3-bicyclo[3.3.1]non-6-enyl)methyl formate is sourced from PubChem (CID 19020351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).