2-ethylheptalene

C14H14 — CID 174060712

IUPAC2-ethylheptalene
SMILESCCC1=CC2=CC=CC=CC2=CC=C1
InChIInChI=1S/C14H14/c1-2-12-7-6-10-13-8-4-3-5-9-14(13)11-12/h3-11H,2H2,1H3
InChIKeyXBYQWDQIASNSFU-UHFFFAOYSA-N
MW182.27 g/mol
LogP3.87
Rot. Bonds1

About 2-ethylheptalene

2-ethylheptalene (PubChem CID 174060712) has the molecular formula C14H14 and a molecular weight of 182.27 g/mol. Its IUPAC name is 2-ethylheptalene.

Molecular Properties

Compound Name2-ethylheptalene
PubChem CID174060712
Molecular FormulaC14H14
Molecular Weight182.27 g/mol
Exact Mass182.11
IUPAC Name2-ethylheptalene
SMILESCCC1=CC2=CC=CC=CC2=CC=C1
InChIInChI=1S/C14H14/c1-2-12-7-6-10-13-8-4-3-5-9-14(13)11-12/h3-11H,2H2,1H3
InChIKeyXBYQWDQIASNSFU-UHFFFAOYSA-N
XLogP3.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-ethylheptalene?
The IUPAC name of 2-ethylheptalene (CID 174060712) is 2-ethylheptalene.
What is the SMILES notation for 2-ethylheptalene?
The canonical SMILES for 2-ethylheptalene is CCC1=CC2=CC=CC=CC2=CC=C1.
What is the InChIKey of 2-ethylheptalene?
The InChIKey is XBYQWDQIASNSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14/c1-2-12-7-6-10-13-8-4-3-5-9-14(13)11-12/h3-11H,2H2,1H3.
What are the key properties of 2-ethylheptalene?
2-ethylheptalene has a molecular weight of 182.27 g/mol, XLogP of 3.87, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylheptalene is sourced from PubChem (CID 174060712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).