2-(5-fluoro-4-methylcyclohexa-2,4-dien-1-yl)-5-methyloxane

C13H19FO — CID 143646700

IUPAC2-(5-fluoro-4-methylcyclohexa-2,4-dien-1-yl)-5-methyloxane
SMILESCC1=C(F)CC(C2CCC(C)CO2)C=C1
InChIInChI=1S/C13H19FO/c1-9-3-6-13(15-8-9)11-5-4-10(2)12(14)7-11/h4-5,9,11,13H,3,6-8H2,1-2H3
InChIKeyZNKZSANCSZDPKL-UHFFFAOYSA-N
MW210.29 g/mol
LogP3.62
Rot. Bonds1

About 2-(5-fluoro-4-methylcyclohexa-2,4-dien-1-yl)-5-methyloxane

2-(5-fluoro-4-methylcyclohexa-2,4-dien-1-yl)-5-methyloxane (PubChem CID 143646700) has the molecular formula C13H19FO and a molecular weight of 210.29 g/mol. Its IUPAC name is 2-(5-fluoro-4-methylcyclohexa-2,4-dien-1-yl)-5-methyloxane.

Molecular Properties

Compound Name2-(5-fluoro-4-methylcyclohexa-2,4-dien-1-yl)-5-methyloxane
PubChem CID143646700
Molecular FormulaC13H19FO
Molecular Weight210.29 g/mol
Exact Mass210.14
IUPAC Name2-(5-fluoro-4-methylcyclohexa-2,4-dien-1-yl)-5-methyloxane
SMILESCC1=C(F)CC(C2CCC(C)CO2)C=C1
InChIInChI=1S/C13H19FO/c1-9-3-6-13(15-8-9)11-5-4-10(2)12(14)7-11/h4-5,9,11,13H,3,6-8H2,1-2H3
InChIKeyZNKZSANCSZDPKL-UHFFFAOYSA-N
XLogP3.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.29
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-4-methylcyclohexa-2,4-dien-1-yl)-5-methyloxane?
The IUPAC name of 2-(5-fluoro-4-methylcyclohexa-2,4-dien-1-yl)-5-methyloxane (CID 143646700) is 2-(5-fluoro-4-methylcyclohexa-2,4-dien-1-yl)-5-methyloxane.
What is the SMILES notation for 2-(5-fluoro-4-methylcyclohexa-2,4-dien-1-yl)-5-methyloxane?
The canonical SMILES for 2-(5-fluoro-4-methylcyclohexa-2,4-dien-1-yl)-5-methyloxane is CC1=C(F)CC(C2CCC(C)CO2)C=C1.
What is the InChIKey of 2-(5-fluoro-4-methylcyclohexa-2,4-dien-1-yl)-5-methyloxane?
The InChIKey is ZNKZSANCSZDPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FO/c1-9-3-6-13(15-8-9)11-5-4-10(2)12(14)7-11/h4-5,9,11,13H,3,6-8H2,1-2H3.
What are the key properties of 2-(5-fluoro-4-methylcyclohexa-2,4-dien-1-yl)-5-methyloxane?
2-(5-fluoro-4-methylcyclohexa-2,4-dien-1-yl)-5-methyloxane has a molecular weight of 210.29 g/mol, XLogP of 3.62, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-4-methylcyclohexa-2,4-dien-1-yl)-5-methyloxane is sourced from PubChem (CID 143646700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).