(2-formyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) formate

C12H18O3 — CID 18936144

IUPAC(2-formyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) formate
SMILESCC1(C)C2CCC1(C)C(C=O)(OC=O)C2
InChIInChI=1S/C12H18O3/c1-10(2)9-4-5-11(10,3)12(6-9,7-13)15-8-14/h7-9H,4-6H2,1-3H3
InChIKeyCYRXDURGTQRKEF-UHFFFAOYSA-N
MW210.27 g/mol
LogP1.94
Rot. Bonds3

About (2-formyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) formate

(2-formyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) formate (PubChem CID 18936144) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (2-formyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) formate.

Molecular Properties

Compound Name(2-formyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) formate
PubChem CID18936144
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(2-formyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) formate
SMILESCC1(C)C2CCC1(C)C(C=O)(OC=O)C2
InChIInChI=1S/C12H18O3/c1-10(2)9-4-5-11(10,3)12(6-9,7-13)15-8-14/h7-9H,4-6H2,1-3H3
InChIKeyCYRXDURGTQRKEF-UHFFFAOYSA-N
XLogP1.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-formyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) formate?
The IUPAC name of (2-formyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) formate (CID 18936144) is (2-formyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) formate.
What is the SMILES notation for (2-formyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) formate?
The canonical SMILES for (2-formyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) formate is CC1(C)C2CCC1(C)C(C=O)(OC=O)C2.
What is the InChIKey of (2-formyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) formate?
The InChIKey is CYRXDURGTQRKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-10(2)9-4-5-11(10,3)12(6-9,7-13)15-8-14/h7-9H,4-6H2,1-3H3.
What are the key properties of (2-formyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) formate?
(2-formyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) formate has a molecular weight of 210.27 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-formyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) formate is sourced from PubChem (CID 18936144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).