(2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl) formate

C11H16O2 — CID 91710482

IUPAC(2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl) formate
SMILESCC1=CCC2C(OC=O)C1C2(C)C
InChIInChI=1S/C11H16O2/c1-7-4-5-8-10(13-6-12)9(7)11(8,2)3/h4,6,8-10H,5H2,1-3H3
InChIKeyUUPONGFJZWADRE-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.15
Rot. Bonds2

About (2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl) formate

(2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl) formate (PubChem CID 91710482) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl) formate.

Molecular Properties

Compound Name(2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl) formate
PubChem CID91710482
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl) formate
SMILESCC1=CCC2C(OC=O)C1C2(C)C
InChIInChI=1S/C11H16O2/c1-7-4-5-8-10(13-6-12)9(7)11(8,2)3/h4,6,8-10H,5H2,1-3H3
InChIKeyUUPONGFJZWADRE-UHFFFAOYSA-N
XLogP2.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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 (2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl) formate?
The IUPAC name of (2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl) formate (CID 91710482) is (2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl) formate.
What is the SMILES notation for (2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl) formate?
The canonical SMILES for (2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl) formate is CC1=CCC2C(OC=O)C1C2(C)C.
What is the InChIKey of (2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl) formate?
The InChIKey is UUPONGFJZWADRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-7-4-5-8-10(13-6-12)9(7)11(8,2)3/h4,6,8-10H,5H2,1-3H3.
What are the key properties of (2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl) formate?
(2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl) formate has a molecular weight of 180.25 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl) formate is sourced from PubChem (CID 91710482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).