2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methylidenebicyclo[2.2.1]heptane-2-carbaldehyde

C15H22O2 — CID 88844656

IUPAC2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methylidenebicyclo[2.2.1]heptane-2-carbaldehyde
SMILESC=C1C2CCC(C2)C1(C=O)CCC1OC1(C)C
InChIInChI=1S/C15H22O2/c1-10-11-4-5-12(8-11)15(10,9-16)7-6-13-14(2,3)17-13/h9,11-13H,1,4-8H2,2-3H3
InChIKeyNILWNRYHZVJWLC-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.12
Rot. Bonds4

About 2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methylidenebicyclo[2.2.1]heptane-2-carbaldehyde

2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methylidenebicyclo[2.2.1]heptane-2-carbaldehyde (PubChem CID 88844656) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methylidenebicyclo[2.2.1]heptane-2-carbaldehyde.

Molecular Properties

Compound Name2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methylidenebicyclo[2.2.1]heptane-2-carbaldehyde
PubChem CID88844656
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methylidenebicyclo[2.2.1]heptane-2-carbaldehyde
SMILESC=C1C2CCC(C2)C1(C=O)CCC1OC1(C)C
InChIInChI=1S/C15H22O2/c1-10-11-4-5-12(8-11)15(10,9-16)7-6-13-14(2,3)17-13/h9,11-13H,1,4-8H2,2-3H3
InChIKeyNILWNRYHZVJWLC-UHFFFAOYSA-N
XLogP3.12
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.12
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

3-(7-Methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl)propanal
CID 162826072
3-[(1S,2S,4R,7R)-7-methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]propanal
CID 162826073

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methylidenebicyclo[2.2.1]heptane-2-carbaldehyde?
The IUPAC name of 2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methylidenebicyclo[2.2.1]heptane-2-carbaldehyde (CID 88844656) is 2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methylidenebicyclo[2.2.1]heptane-2-carbaldehyde.
What is the SMILES notation for 2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methylidenebicyclo[2.2.1]heptane-2-carbaldehyde?
The canonical SMILES for 2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methylidenebicyclo[2.2.1]heptane-2-carbaldehyde is C=C1C2CCC(C2)C1(C=O)CCC1OC1(C)C.
What is the InChIKey of 2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methylidenebicyclo[2.2.1]heptane-2-carbaldehyde?
The InChIKey is NILWNRYHZVJWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-10-11-4-5-12(8-11)15(10,9-16)7-6-13-14(2,3)17-13/h9,11-13H,1,4-8H2,2-3H3.
What are the key properties of 2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methylidenebicyclo[2.2.1]heptane-2-carbaldehyde?
2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methylidenebicyclo[2.2.1]heptane-2-carbaldehyde has a molecular weight of 234.34 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methylidenebicyclo[2.2.1]heptane-2-carbaldehyde is sourced from PubChem (CID 88844656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).