7-(cyclohexa-2,4-dien-1-ylmethoxy)-5-methyl-2,3,5,6-tetrahydro-1-benzofuran-4-carbaldehyde

C17H20O3 — CID 89021976

IUPAC7-(cyclohexa-2,4-dien-1-ylmethoxy)-5-methyl-2,3,5,6-tetrahydro-1-benzofuran-4-carbaldehyde
SMILESCC1CC(OCC2C=CC=CC2)=C2OCCC2=C1C=O
InChIInChI=1S/C17H20O3/c1-12-9-16(20-11-13-5-3-2-4-6-13)17-14(7-8-19-17)15(12)10-18/h2-5,10,12-13H,6-9,11H2,1H3
InChIKeyBJWOESRFTTZKRM-UHFFFAOYSA-N
MW272.34 g/mol
LogP3.30
Rot. Bonds4

About 7-(cyclohexa-2,4-dien-1-ylmethoxy)-5-methyl-2,3,5,6-tetrahydro-1-benzofuran-4-carbaldehyde

7-(cyclohexa-2,4-dien-1-ylmethoxy)-5-methyl-2,3,5,6-tetrahydro-1-benzofuran-4-carbaldehyde (PubChem CID 89021976) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is 7-(cyclohexa-2,4-dien-1-ylmethoxy)-5-methyl-2,3,5,6-tetrahydro-1-benzofuran-4-carbaldehyde.

Molecular Properties

Compound Name7-(cyclohexa-2,4-dien-1-ylmethoxy)-5-methyl-2,3,5,6-tetrahydro-1-benzofuran-4-carbaldehyde
PubChem CID89021976
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Name7-(cyclohexa-2,4-dien-1-ylmethoxy)-5-methyl-2,3,5,6-tetrahydro-1-benzofuran-4-carbaldehyde
SMILESCC1CC(OCC2C=CC=CC2)=C2OCCC2=C1C=O
InChIInChI=1S/C17H20O3/c1-12-9-16(20-11-13-5-3-2-4-6-13)17-14(7-8-19-17)15(12)10-18/h2-5,10,12-13H,6-9,11H2,1H3
InChIKeyBJWOESRFTTZKRM-UHFFFAOYSA-N
XLogP3.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(cyclohexa-2,4-dien-1-ylmethoxy)-5-methyl-2,3,5,6-tetrahydro-1-benzofuran-4-carbaldehyde?
The IUPAC name of 7-(cyclohexa-2,4-dien-1-ylmethoxy)-5-methyl-2,3,5,6-tetrahydro-1-benzofuran-4-carbaldehyde (CID 89021976) is 7-(cyclohexa-2,4-dien-1-ylmethoxy)-5-methyl-2,3,5,6-tetrahydro-1-benzofuran-4-carbaldehyde.
What is the SMILES notation for 7-(cyclohexa-2,4-dien-1-ylmethoxy)-5-methyl-2,3,5,6-tetrahydro-1-benzofuran-4-carbaldehyde?
The canonical SMILES for 7-(cyclohexa-2,4-dien-1-ylmethoxy)-5-methyl-2,3,5,6-tetrahydro-1-benzofuran-4-carbaldehyde is CC1CC(OCC2C=CC=CC2)=C2OCCC2=C1C=O.
What is the InChIKey of 7-(cyclohexa-2,4-dien-1-ylmethoxy)-5-methyl-2,3,5,6-tetrahydro-1-benzofuran-4-carbaldehyde?
The InChIKey is BJWOESRFTTZKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O3/c1-12-9-16(20-11-13-5-3-2-4-6-13)17-14(7-8-19-17)15(12)10-18/h2-5,10,12-13H,6-9,11H2,1H3.
What are the key properties of 7-(cyclohexa-2,4-dien-1-ylmethoxy)-5-methyl-2,3,5,6-tetrahydro-1-benzofuran-4-carbaldehyde?
7-(cyclohexa-2,4-dien-1-ylmethoxy)-5-methyl-2,3,5,6-tetrahydro-1-benzofuran-4-carbaldehyde has a molecular weight of 272.34 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclohexa-2,4-dien-1-ylmethoxy)-5-methyl-2,3,5,6-tetrahydro-1-benzofuran-4-carbaldehyde is sourced from PubChem (CID 89021976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).