1-ethoxyheptalene

C14H14O — CID 91010517

IUPAC1-ethoxyheptalene
SMILESCCOC1=CC=CC=C2C=CC=CC=C21
InChIInChI=1S/C14H14O/c1-2-15-14-11-7-6-9-12-8-4-3-5-10-13(12)14/h3-11H,2H2,1H3
InChIKeyDRODJSXQPNIOLC-UHFFFAOYSA-N
MW198.26 g/mol
LogP3.46
Rot. Bonds2

About 1-ethoxyheptalene

1-ethoxyheptalene (PubChem CID 91010517) has the molecular formula C14H14O and a molecular weight of 198.26 g/mol. Its IUPAC name is 1-ethoxyheptalene.

Molecular Properties

Compound Name1-ethoxyheptalene
PubChem CID91010517
Molecular FormulaC14H14O
Molecular Weight198.26 g/mol
Exact Mass198.10
IUPAC Name1-ethoxyheptalene
SMILESCCOC1=CC=CC=C2C=CC=CC=C21
InChIInChI=1S/C14H14O/c1-2-15-14-11-7-6-9-12-8-4-3-5-10-13(12)14/h3-11H,2H2,1H3
InChIKeyDRODJSXQPNIOLC-UHFFFAOYSA-N
XLogP3.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-ethoxyheptalene?
The IUPAC name of 1-ethoxyheptalene (CID 91010517) is 1-ethoxyheptalene.
What is the SMILES notation for 1-ethoxyheptalene?
The canonical SMILES for 1-ethoxyheptalene is CCOC1=CC=CC=C2C=CC=CC=C21.
What is the InChIKey of 1-ethoxyheptalene?
The InChIKey is DRODJSXQPNIOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O/c1-2-15-14-11-7-6-9-12-8-4-3-5-10-13(12)14/h3-11H,2H2,1H3.
What are the key properties of 1-ethoxyheptalene?
1-ethoxyheptalene has a molecular weight of 198.26 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxyheptalene is sourced from PubChem (CID 91010517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).