1-methoxyheptalene

C13H12O — CID 87275858

IUPAC1-methoxyheptalene
SMILESCOC1=CC=CC=C2C=CC=CC=C21
InChIInChI=1S/C13H12O/c1-14-13-10-6-5-8-11-7-3-2-4-9-12(11)13/h2-10H,1H3
InChIKeyJMZFFIXDPKUUAH-UHFFFAOYSA-N
MW184.24 g/mol
LogP3.07
Rot. Bonds1

About 1-methoxyheptalene

1-methoxyheptalene (PubChem CID 87275858) has the molecular formula C13H12O and a molecular weight of 184.24 g/mol. Its IUPAC name is 1-methoxyheptalene.

Molecular Properties

Compound Name1-methoxyheptalene
PubChem CID87275858
Molecular FormulaC13H12O
Molecular Weight184.24 g/mol
Exact Mass184.09
IUPAC Name1-methoxyheptalene
SMILESCOC1=CC=CC=C2C=CC=CC=C21
InChIInChI=1S/C13H12O/c1-14-13-10-6-5-8-11-7-3-2-4-9-12(11)13/h2-10H,1H3
InChIKeyJMZFFIXDPKUUAH-UHFFFAOYSA-N
XLogP3.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-methoxyheptalene?
The IUPAC name of 1-methoxyheptalene (CID 87275858) is 1-methoxyheptalene.
What is the SMILES notation for 1-methoxyheptalene?
The canonical SMILES for 1-methoxyheptalene is COC1=CC=CC=C2C=CC=CC=C21.
What is the InChIKey of 1-methoxyheptalene?
The InChIKey is JMZFFIXDPKUUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O/c1-14-13-10-6-5-8-11-7-3-2-4-9-12(11)13/h2-10H,1H3.
What are the key properties of 1-methoxyheptalene?
1-methoxyheptalene has a molecular weight of 184.24 g/mol, XLogP of 3.07, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxyheptalene is sourced from PubChem (CID 87275858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).