2-[(6-ethyl-4-methylcyclohexa-1,5-dien-1-yl)oxymethyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C13H16F6O2 — CID 167055857

IUPAC2-[(6-ethyl-4-methylcyclohexa-1,5-dien-1-yl)oxymethyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCC1=CC(C)CC=C1OCC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H16F6O2/c1-3-9-6-8(2)4-5-10(9)21-7-11(20,12(14,15)16)13(17,18)19/h5-6,8,20H,3-4,7H2,1-2H3
InChIKeyAOFHIBRKPXOSJF-UHFFFAOYSA-N
MW318.26 g/mol
LogP4.12
Rot. Bonds4

About 2-[(6-ethyl-4-methylcyclohexa-1,5-dien-1-yl)oxymethyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[(6-ethyl-4-methylcyclohexa-1,5-dien-1-yl)oxymethyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 167055857) has the molecular formula C13H16F6O2 and a molecular weight of 318.26 g/mol. Its IUPAC name is 2-[(6-ethyl-4-methylcyclohexa-1,5-dien-1-yl)oxymethyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[(6-ethyl-4-methylcyclohexa-1,5-dien-1-yl)oxymethyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID167055857
Molecular FormulaC13H16F6O2
Molecular Weight318.26 g/mol
Exact Mass318.11
IUPAC Name2-[(6-ethyl-4-methylcyclohexa-1,5-dien-1-yl)oxymethyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCC1=CC(C)CC=C1OCC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H16F6O2/c1-3-9-6-8(2)4-5-10(9)21-7-11(20,12(14,15)16)13(17,18)19/h5-6,8,20H,3-4,7H2,1-2H3
InChIKeyAOFHIBRKPXOSJF-UHFFFAOYSA-N
XLogP4.12
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.26
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-ethyl-4-methylcyclohexa-1,5-dien-1-yl)oxymethyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[(6-ethyl-4-methylcyclohexa-1,5-dien-1-yl)oxymethyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 167055857) is 2-[(6-ethyl-4-methylcyclohexa-1,5-dien-1-yl)oxymethyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[(6-ethyl-4-methylcyclohexa-1,5-dien-1-yl)oxymethyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[(6-ethyl-4-methylcyclohexa-1,5-dien-1-yl)oxymethyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is CCC1=CC(C)CC=C1OCC(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[(6-ethyl-4-methylcyclohexa-1,5-dien-1-yl)oxymethyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is AOFHIBRKPXOSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F6O2/c1-3-9-6-8(2)4-5-10(9)21-7-11(20,12(14,15)16)13(17,18)19/h5-6,8,20H,3-4,7H2,1-2H3.
What are the key properties of 2-[(6-ethyl-4-methylcyclohexa-1,5-dien-1-yl)oxymethyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[(6-ethyl-4-methylcyclohexa-1,5-dien-1-yl)oxymethyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 318.26 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-ethyl-4-methylcyclohexa-1,5-dien-1-yl)oxymethyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 167055857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).