ethane;2-(1-methoxyethoxy)bicyclo[2.2.1]heptane;2-methyl-2-propan-2-ylpentanal

C21H42O3 — CID 144737139

IUPACethane;2-(1-methoxyethoxy)bicyclo[2.2.1]heptane;2-methyl-2-propan-2-ylpentanal
SMILESCC.CCCC(C)(C=O)C(C)C.COC(C)OC1CC2CCC1C2
InChIInChI=1S/C10H18O2.C9H18O.C2H6/c1-7(11-2)12-10-6-8-3-4-9(10)5-8;1-5-6-9(4,7-10)8(2)3;1-2/h7-10H,3-6H2,1-2H3;7-8H,5-6H2,1-4H3;1-2H3
InChIKeyNGWDEAGNVUHMDB-UHFFFAOYSA-N
MW342.56 g/mol
LogP5.86
Rot. Bonds7

About ethane;2-(1-methoxyethoxy)bicyclo[2.2.1]heptane;2-methyl-2-propan-2-ylpentanal

ethane;2-(1-methoxyethoxy)bicyclo[2.2.1]heptane;2-methyl-2-propan-2-ylpentanal (PubChem CID 144737139) has the molecular formula C21H42O3 and a molecular weight of 342.56 g/mol. Its IUPAC name is ethane;2-(1-methoxyethoxy)bicyclo[2.2.1]heptane;2-methyl-2-propan-2-ylpentanal.

Molecular Properties

Compound Nameethane;2-(1-methoxyethoxy)bicyclo[2.2.1]heptane;2-methyl-2-propan-2-ylpentanal
PubChem CID144737139
Molecular FormulaC21H42O3
Molecular Weight342.56 g/mol
Exact Mass342.31
IUPAC Nameethane;2-(1-methoxyethoxy)bicyclo[2.2.1]heptane;2-methyl-2-propan-2-ylpentanal
SMILESCC.CCCC(C)(C=O)C(C)C.COC(C)OC1CC2CCC1C2
InChIInChI=1S/C10H18O2.C9H18O.C2H6/c1-7(11-2)12-10-6-8-3-4-9(10)5-8;1-5-6-9(4,7-10)8(2)3;1-2/h7-10H,3-6H2,1-2H3;7-8H,5-6H2,1-4H3;1-2H3
InChIKeyNGWDEAGNVUHMDB-UHFFFAOYSA-N
XLogP5.86
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.56
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;2-(1-methoxyethoxy)bicyclo[2.2.1]heptane;2-methyl-2-propan-2-ylpentanal?
The IUPAC name of ethane;2-(1-methoxyethoxy)bicyclo[2.2.1]heptane;2-methyl-2-propan-2-ylpentanal (CID 144737139) is ethane;2-(1-methoxyethoxy)bicyclo[2.2.1]heptane;2-methyl-2-propan-2-ylpentanal.
What is the SMILES notation for ethane;2-(1-methoxyethoxy)bicyclo[2.2.1]heptane;2-methyl-2-propan-2-ylpentanal?
The canonical SMILES for ethane;2-(1-methoxyethoxy)bicyclo[2.2.1]heptane;2-methyl-2-propan-2-ylpentanal is CC.CCCC(C)(C=O)C(C)C.COC(C)OC1CC2CCC1C2.
What is the InChIKey of ethane;2-(1-methoxyethoxy)bicyclo[2.2.1]heptane;2-methyl-2-propan-2-ylpentanal?
The InChIKey is NGWDEAGNVUHMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2.C9H18O.C2H6/c1-7(11-2)12-10-6-8-3-4-9(10)5-8;1-5-6-9(4,7-10)8(2)3;1-2/h7-10H,3-6H2,1-2H3;7-8H,5-6H2,1-4H3;1-2H3.
What are the key properties of ethane;2-(1-methoxyethoxy)bicyclo[2.2.1]heptane;2-methyl-2-propan-2-ylpentanal?
ethane;2-(1-methoxyethoxy)bicyclo[2.2.1]heptane;2-methyl-2-propan-2-ylpentanal has a molecular weight of 342.56 g/mol, XLogP of 5.86, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(1-methoxyethoxy)bicyclo[2.2.1]heptane;2-methyl-2-propan-2-ylpentanal is sourced from PubChem (CID 144737139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).