(4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) formate

C10H14O4 — CID 89360910

IUPAC(4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) formate
SMILESCC1(OC=O)CCC2CC1(C)OC2=O
InChIInChI=1S/C10H14O4/c1-9(13-6-11)4-3-7-5-10(9,2)14-8(7)12/h6-7H,3-5H2,1-2H3
InChIKeyFBKXZWMSTVIINB-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.03
Rot. Bonds2

About (4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) formate

(4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) formate (PubChem CID 89360910) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is (4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) formate.

Molecular Properties

Compound Name(4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) formate
PubChem CID89360910
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) formate
SMILESCC1(OC=O)CCC2CC1(C)OC2=O
InChIInChI=1S/C10H14O4/c1-9(13-6-11)4-3-7-5-10(9,2)14-8(7)12/h6-7H,3-5H2,1-2H3
InChIKeyFBKXZWMSTVIINB-UHFFFAOYSA-N
XLogP1.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) formate?
The IUPAC name of (4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) formate (CID 89360910) is (4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) formate.
What is the SMILES notation for (4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) formate?
The canonical SMILES for (4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) formate is CC1(OC=O)CCC2CC1(C)OC2=O.
What is the InChIKey of (4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) formate?
The InChIKey is FBKXZWMSTVIINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-9(13-6-11)4-3-7-5-10(9,2)14-8(7)12/h6-7H,3-5H2,1-2H3.
What are the key properties of (4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) formate?
(4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) formate has a molecular weight of 198.22 g/mol, XLogP of 1.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) formate is sourced from PubChem (CID 89360910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).