7-(1-bicyclo[2.2.1]heptanyl)-3-methoxyhept-5-enal

C15H24O2 — CID 174415308

IUPAC7-(1-bicyclo[2.2.1]heptanyl)-3-methoxyhept-5-enal
SMILESCOC(CC=O)CC=CCC12CCC(CC1)C2
InChIInChI=1S/C15H24O2/c1-17-14(7-11-16)4-2-3-8-15-9-5-13(12-15)6-10-15/h2-3,11,13-14H,4-10,12H2,1H3
InChIKeySJUXBTIVYUQBPP-UHFFFAOYSA-N
MW236.35 g/mol
LogP3.51
Rot. Bonds7

About 7-(1-bicyclo[2.2.1]heptanyl)-3-methoxyhept-5-enal

7-(1-bicyclo[2.2.1]heptanyl)-3-methoxyhept-5-enal (PubChem CID 174415308) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is 7-(1-bicyclo[2.2.1]heptanyl)-3-methoxyhept-5-enal.

Molecular Properties

Compound Name7-(1-bicyclo[2.2.1]heptanyl)-3-methoxyhept-5-enal
PubChem CID174415308
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name7-(1-bicyclo[2.2.1]heptanyl)-3-methoxyhept-5-enal
SMILESCOC(CC=O)CC=CCC12CCC(CC1)C2
InChIInChI=1S/C15H24O2/c1-17-14(7-11-16)4-2-3-8-15-9-5-13(12-15)6-10-15/h2-3,11,13-14H,4-10,12H2,1H3
InChIKeySJUXBTIVYUQBPP-UHFFFAOYSA-N
XLogP3.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.51
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'}

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Frequently Asked Questions

What is the IUPAC name of 7-(1-bicyclo[2.2.1]heptanyl)-3-methoxyhept-5-enal?
The IUPAC name of 7-(1-bicyclo[2.2.1]heptanyl)-3-methoxyhept-5-enal (CID 174415308) is 7-(1-bicyclo[2.2.1]heptanyl)-3-methoxyhept-5-enal.
What is the SMILES notation for 7-(1-bicyclo[2.2.1]heptanyl)-3-methoxyhept-5-enal?
The canonical SMILES for 7-(1-bicyclo[2.2.1]heptanyl)-3-methoxyhept-5-enal is COC(CC=O)CC=CCC12CCC(CC1)C2.
What is the InChIKey of 7-(1-bicyclo[2.2.1]heptanyl)-3-methoxyhept-5-enal?
The InChIKey is SJUXBTIVYUQBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2/c1-17-14(7-11-16)4-2-3-8-15-9-5-13(12-15)6-10-15/h2-3,11,13-14H,4-10,12H2,1H3.
What are the key properties of 7-(1-bicyclo[2.2.1]heptanyl)-3-methoxyhept-5-enal?
7-(1-bicyclo[2.2.1]heptanyl)-3-methoxyhept-5-enal has a molecular weight of 236.35 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-bicyclo[2.2.1]heptanyl)-3-methoxyhept-5-enal is sourced from PubChem (CID 174415308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).