1-(2,2-dimethylpropoxy)-3-ethoxy-5-methylbenzene;ethane;propane;1,2,4,5-tetrafluoro-3-(4-methylpentyl)-6-(propoxymethyl)benzene

C39H70F4O3 — CID 170603029

IUPAC1-(2,2-dimethylpropoxy)-3-ethoxy-5-methylbenzene;ethane;propane;1,2,4,5-tetrafluoro-3-(4-methylpentyl)-6-(propoxymethyl)benzene
SMILESCC.CC.CC.CCC.CCCOCc1c(F)c(F)c(CCCC(C)C)c(F)c1F.CCOc1cc(C)cc(OCC(C)(C)C)c1
InChIInChI=1S/C16H22F4O.C14H22O2.C3H8.3C2H6/c1-4-8-21-9-12-15(19)13(17)11(14(18)16(12)20)7-5-6-10(2)3;1-6-15-12-7-11(2)8-13(9-12)16-10-14(3,4)5;1-3-2;3*1-2/h10H,4-9H2,1-3H3;7-9H,6,10H2,1-5H3;3H2,1-2H3;3*1-2H3
InChIKeyCZQLMXFOUMYHJT-UHFFFAOYSA-N
MW662.98 g/mol
LogP13.46
Rot. Bonds12

About 1-(2,2-dimethylpropoxy)-3-ethoxy-5-methylbenzene;ethane;propane;1,2,4,5-tetrafluoro-3-(4-methylpentyl)-6-(propoxymethyl)benzene

1-(2,2-dimethylpropoxy)-3-ethoxy-5-methylbenzene;ethane;propane;1,2,4,5-tetrafluoro-3-(4-methylpentyl)-6-(propoxymethyl)benzene (PubChem CID 170603029) has the molecular formula C39H70F4O3 and a molecular weight of 662.98 g/mol. Its IUPAC name is 1-(2,2-dimethylpropoxy)-3-ethoxy-5-methylbenzene;ethane;propane;1,2,4,5-tetrafluoro-3-(4-methylpentyl)-6-(propoxymethyl)benzene.

Molecular Properties

Compound Name1-(2,2-dimethylpropoxy)-3-ethoxy-5-methylbenzene;ethane;propane;1,2,4,5-tetrafluoro-3-(4-methylpentyl)-6-(propoxymethyl)benzene
PubChem CID170603029
Molecular FormulaC39H70F4O3
Molecular Weight662.98 g/mol
Exact Mass662.53
IUPAC Name1-(2,2-dimethylpropoxy)-3-ethoxy-5-methylbenzene;ethane;propane;1,2,4,5-tetrafluoro-3-(4-methylpentyl)-6-(propoxymethyl)benzene
SMILESCC.CC.CC.CCC.CCCOCc1c(F)c(F)c(CCCC(C)C)c(F)c1F.CCOc1cc(C)cc(OCC(C)(C)C)c1
InChIInChI=1S/C16H22F4O.C14H22O2.C3H8.3C2H6/c1-4-8-21-9-12-15(19)13(17)11(14(18)16(12)20)7-5-6-10(2)3;1-6-15-12-7-11(2)8-13(9-12)16-10-14(3,4)5;1-3-2;3*1-2/h10H,4-9H2,1-3H3;7-9H,6,10H2,1-5H3;3H2,1-2H3;3*1-2H3
InChIKeyCZQLMXFOUMYHJT-UHFFFAOYSA-N
XLogP13.46
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.98
LogP ≤ 513.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropoxy)-3-ethoxy-5-methylbenzene;ethane;propane;1,2,4,5-tetrafluoro-3-(4-methylpentyl)-6-(propoxymethyl)benzene?
The IUPAC name of 1-(2,2-dimethylpropoxy)-3-ethoxy-5-methylbenzene;ethane;propane;1,2,4,5-tetrafluoro-3-(4-methylpentyl)-6-(propoxymethyl)benzene (CID 170603029) is 1-(2,2-dimethylpropoxy)-3-ethoxy-5-methylbenzene;ethane;propane;1,2,4,5-tetrafluoro-3-(4-methylpentyl)-6-(propoxymethyl)benzene.
What is the SMILES notation for 1-(2,2-dimethylpropoxy)-3-ethoxy-5-methylbenzene;ethane;propane;1,2,4,5-tetrafluoro-3-(4-methylpentyl)-6-(propoxymethyl)benzene?
The canonical SMILES for 1-(2,2-dimethylpropoxy)-3-ethoxy-5-methylbenzene;ethane;propane;1,2,4,5-tetrafluoro-3-(4-methylpentyl)-6-(propoxymethyl)benzene is CC.CC.CC.CCC.CCCOCc1c(F)c(F)c(CCCC(C)C)c(F)c1F.CCOc1cc(C)cc(OCC(C)(C)C)c1.
What is the InChIKey of 1-(2,2-dimethylpropoxy)-3-ethoxy-5-methylbenzene;ethane;propane;1,2,4,5-tetrafluoro-3-(4-methylpentyl)-6-(propoxymethyl)benzene?
The InChIKey is CZQLMXFOUMYHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F4O.C14H22O2.C3H8.3C2H6/c1-4-8-21-9-12-15(19)13(17)11(14(18)16(12)20)7-5-6-10(2)3;1-6-15-12-7-11(2)8-13(9-12)16-10-14(3,4)5;1-3-2;3*1-2/h10H,4-9H2,1-3H3;7-9H,6,10H2,1-5H3;3H2,1-2H3;3*1-2H3.
What are the key properties of 1-(2,2-dimethylpropoxy)-3-ethoxy-5-methylbenzene;ethane;propane;1,2,4,5-tetrafluoro-3-(4-methylpentyl)-6-(propoxymethyl)benzene?
1-(2,2-dimethylpropoxy)-3-ethoxy-5-methylbenzene;ethane;propane;1,2,4,5-tetrafluoro-3-(4-methylpentyl)-6-(propoxymethyl)benzene has a molecular weight of 662.98 g/mol, XLogP of 13.46, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropoxy)-3-ethoxy-5-methylbenzene;ethane;propane;1,2,4,5-tetrafluoro-3-(4-methylpentyl)-6-(propoxymethyl)benzene is sourced from PubChem (CID 170603029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).