1,3,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3-carbaldehyde

C10H16O2 — CID 14184420

IUPAC1,3,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3-carbaldehyde
SMILESCC1C2CCC1(C)OC2(C)C=O
InChIInChI=1S/C10H16O2/c1-7-8-4-5-9(7,2)12-10(8,3)6-11/h6-8H,4-5H2,1-3H3
InChIKeyJIHCDHBFCLSVFK-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.78
Rot. Bonds1

About 1,3,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3-carbaldehyde

1,3,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3-carbaldehyde (PubChem CID 14184420) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 1,3,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3-carbaldehyde.

Molecular Properties

Compound Name1,3,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3-carbaldehyde
PubChem CID14184420
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name1,3,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3-carbaldehyde
SMILESCC1C2CCC1(C)OC2(C)C=O
InChIInChI=1S/C10H16O2/c1-7-8-4-5-9(7,2)12-10(8,3)6-11/h6-8H,4-5H2,1-3H3
InChIKeyJIHCDHBFCLSVFK-UHFFFAOYSA-N
XLogP1.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3-carbaldehyde?
The IUPAC name of 1,3,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3-carbaldehyde (CID 14184420) is 1,3,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3-carbaldehyde.
What is the SMILES notation for 1,3,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3-carbaldehyde?
The canonical SMILES for 1,3,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3-carbaldehyde is CC1C2CCC1(C)OC2(C)C=O.
What is the InChIKey of 1,3,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3-carbaldehyde?
The InChIKey is JIHCDHBFCLSVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-7-8-4-5-9(7,2)12-10(8,3)6-11/h6-8H,4-5H2,1-3H3.
What are the key properties of 1,3,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3-carbaldehyde?
1,3,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3-carbaldehyde has a molecular weight of 168.24 g/mol, XLogP of 1.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3-carbaldehyde is sourced from PubChem (CID 14184420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).