3-(6,7-dihydro-1-benzofuran-2-yl)cyclohexa-1,5-diene-1-carbaldehyde

C15H14O2 — CID 170147122

IUPAC3-(6,7-dihydro-1-benzofuran-2-yl)cyclohexa-1,5-diene-1-carbaldehyde
SMILESO=CC1=CC(c2cc3c(o2)CCC=C3)CC=C1
InChIInChI=1S/C15H14O2/c16-10-11-4-3-6-12(8-11)15-9-13-5-1-2-7-14(13)17-15/h1,3-5,8-10,12H,2,6-7H2
InChIKeyOLKGNASXULCNKM-UHFFFAOYSA-N
MW226.28 g/mol
LogP3.41
Rot. Bonds2

About 3-(6,7-dihydro-1-benzofuran-2-yl)cyclohexa-1,5-diene-1-carbaldehyde

3-(6,7-dihydro-1-benzofuran-2-yl)cyclohexa-1,5-diene-1-carbaldehyde (PubChem CID 170147122) has the molecular formula C15H14O2 and a molecular weight of 226.28 g/mol. Its IUPAC name is 3-(6,7-dihydro-1-benzofuran-2-yl)cyclohexa-1,5-diene-1-carbaldehyde.

Molecular Properties

Compound Name3-(6,7-dihydro-1-benzofuran-2-yl)cyclohexa-1,5-diene-1-carbaldehyde
PubChem CID170147122
Molecular FormulaC15H14O2
Molecular Weight226.28 g/mol
Exact Mass226.10
IUPAC Name3-(6,7-dihydro-1-benzofuran-2-yl)cyclohexa-1,5-diene-1-carbaldehyde
SMILESO=CC1=CC(c2cc3c(o2)CCC=C3)CC=C1
InChIInChI=1S/C15H14O2/c16-10-11-4-3-6-12(8-11)15-9-13-5-1-2-7-14(13)17-15/h1,3-5,8-10,12H,2,6-7H2
InChIKeyOLKGNASXULCNKM-UHFFFAOYSA-N
XLogP3.41
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 53.41
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 3-(6,7-dihydro-1-benzofuran-2-yl)cyclohexa-1,5-diene-1-carbaldehyde?
The IUPAC name of 3-(6,7-dihydro-1-benzofuran-2-yl)cyclohexa-1,5-diene-1-carbaldehyde (CID 170147122) is 3-(6,7-dihydro-1-benzofuran-2-yl)cyclohexa-1,5-diene-1-carbaldehyde.
What is the SMILES notation for 3-(6,7-dihydro-1-benzofuran-2-yl)cyclohexa-1,5-diene-1-carbaldehyde?
The canonical SMILES for 3-(6,7-dihydro-1-benzofuran-2-yl)cyclohexa-1,5-diene-1-carbaldehyde is O=CC1=CC(c2cc3c(o2)CCC=C3)CC=C1.
What is the InChIKey of 3-(6,7-dihydro-1-benzofuran-2-yl)cyclohexa-1,5-diene-1-carbaldehyde?
The InChIKey is OLKGNASXULCNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O2/c16-10-11-4-3-6-12(8-11)15-9-13-5-1-2-7-14(13)17-15/h1,3-5,8-10,12H,2,6-7H2.
What are the key properties of 3-(6,7-dihydro-1-benzofuran-2-yl)cyclohexa-1,5-diene-1-carbaldehyde?
3-(6,7-dihydro-1-benzofuran-2-yl)cyclohexa-1,5-diene-1-carbaldehyde has a molecular weight of 226.28 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,7-dihydro-1-benzofuran-2-yl)cyclohexa-1,5-diene-1-carbaldehyde is sourced from PubChem (CID 170147122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).