2-butan-2-yloxy-1-fluoro-4-methylcyclohepta-1,3,5-triene;ethane;propane

C17H31FO — CID 143346829

IUPAC2-butan-2-yloxy-1-fluoro-4-methylcyclohepta-1,3,5-triene;ethane;propane
SMILESCC.CCC.CCC(C)OC1=C(F)CC=CC(C)=C1
InChIInChI=1S/C12H17FO.C3H8.C2H6/c1-4-10(3)14-12-8-9(2)6-5-7-11(12)13;1-3-2;1-2/h5-6,8,10H,4,7H2,1-3H3;3H2,1-2H3;1-2H3
InChIKeyRUQCYIMCRQQBKD-UHFFFAOYSA-N
MW270.43 g/mol
LogP6.33
Rot. Bonds3

About 2-butan-2-yloxy-1-fluoro-4-methylcyclohepta-1,3,5-triene;ethane;propane

2-butan-2-yloxy-1-fluoro-4-methylcyclohepta-1,3,5-triene;ethane;propane (PubChem CID 143346829) has the molecular formula C17H31FO and a molecular weight of 270.43 g/mol. Its IUPAC name is 2-butan-2-yloxy-1-fluoro-4-methylcyclohepta-1,3,5-triene;ethane;propane.

Molecular Properties

Compound Name2-butan-2-yloxy-1-fluoro-4-methylcyclohepta-1,3,5-triene;ethane;propane
PubChem CID143346829
Molecular FormulaC17H31FO
Molecular Weight270.43 g/mol
Exact Mass270.24
IUPAC Name2-butan-2-yloxy-1-fluoro-4-methylcyclohepta-1,3,5-triene;ethane;propane
SMILESCC.CCC.CCC(C)OC1=C(F)CC=CC(C)=C1
InChIInChI=1S/C12H17FO.C3H8.C2H6/c1-4-10(3)14-12-8-9(2)6-5-7-11(12)13;1-3-2;1-2/h5-6,8,10H,4,7H2,1-3H3;3H2,1-2H3;1-2H3
InChIKeyRUQCYIMCRQQBKD-UHFFFAOYSA-N
XLogP6.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.43
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-butan-2-yloxy-1-fluoro-4-methylcyclohepta-1,3,5-triene;ethane;propane with MolForge

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Related Compounds

(3E)-4-fluoro-2,6-dimethyl-5-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxyhepta-1,3,5-triene
CID 88053607
(2E,4E,6E,8Z,11E,13Z)-5-ethyl-11-fluoro-4-methoxy-8-prop-2-enylidene-13-propylhexadeca-2,4,6,11,13-pentaene
CID 89146626
(2Z,4E,6E)-5-(1-fluoro-2-methylpropoxy)-9-methyldeca-2,4,6-triene
CID 89312914
(3E,5Z)-7-fluoro-4-(3-methoxypropoxy)-2-methylocta-3,5-diene
CID 89318766
6-(2-Fluoro-2-methylbut-3-enoxy)-3-propan-2-ylocta-1,2,4,6-tetraene
CID 91554669
4-Fluoro-2,6-dimethyl-5-(6-methylhepta-2,4,6-trien-3-yloxy)hepta-1,3,5-triene
CID 123173749
2-Methyl-4-(2,2,3,3-tetrafluoropropoxy)hepta-1,3,5-triene
CID 123350494
7-Fluoro-2-methoxy-7-methylcyclohepta-1,3,5-triene
CID 123359462
5-(2-Fluoropropan-2-yloxy)-2,6-dimethylocta-1,3,5-triene
CID 123433108
1-Fluoro-6-methyl-5-propan-2-yloxyocta-1,3,5-triene
CID 123438716
4-Ethoxy-2-methyl-3-(trifluoromethyl)hepta-2,4-diene
CID 123721486
2-(1-Fluoroethoxy)-5-methylhexa-1,3,5-triene
CID 123750418

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yloxy-1-fluoro-4-methylcyclohepta-1,3,5-triene;ethane;propane?
The IUPAC name of 2-butan-2-yloxy-1-fluoro-4-methylcyclohepta-1,3,5-triene;ethane;propane (CID 143346829) is 2-butan-2-yloxy-1-fluoro-4-methylcyclohepta-1,3,5-triene;ethane;propane.
What is the SMILES notation for 2-butan-2-yloxy-1-fluoro-4-methylcyclohepta-1,3,5-triene;ethane;propane?
The canonical SMILES for 2-butan-2-yloxy-1-fluoro-4-methylcyclohepta-1,3,5-triene;ethane;propane is CC.CCC.CCC(C)OC1=C(F)CC=CC(C)=C1.
What is the InChIKey of 2-butan-2-yloxy-1-fluoro-4-methylcyclohepta-1,3,5-triene;ethane;propane?
The InChIKey is RUQCYIMCRQQBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FO.C3H8.C2H6/c1-4-10(3)14-12-8-9(2)6-5-7-11(12)13;1-3-2;1-2/h5-6,8,10H,4,7H2,1-3H3;3H2,1-2H3;1-2H3.
What are the key properties of 2-butan-2-yloxy-1-fluoro-4-methylcyclohepta-1,3,5-triene;ethane;propane?
2-butan-2-yloxy-1-fluoro-4-methylcyclohepta-1,3,5-triene;ethane;propane has a molecular weight of 270.43 g/mol, XLogP of 6.33, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yloxy-1-fluoro-4-methylcyclohepta-1,3,5-triene;ethane;propane is sourced from PubChem (CID 143346829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).