1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 9-O-(2-hydroxyethyl) 2-fluoro-3,6-dimethyl-2-(2-methylpropyl)-8-propan-2-ylnonanedioate

C23H37F7O5 — CID 175617932

IUPAC1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 9-O-(2-hydroxyethyl) 2-fluoro-3,6-dimethyl-2-(2-methylpropyl)-8-propan-2-ylnonanedioate
SMILESCC(C)CC(F)(C(=O)OC(C(F)(F)F)C(F)(F)F)C(C)CCC(C)CC(C(=O)OCCO)C(C)C
InChIInChI=1S/C23H37F7O5/c1-13(2)12-21(24,20(33)35-19(22(25,26)27)23(28,29)30)16(6)8-7-15(5)11-17(14(3)4)18(32)34-10-9-31/h13-17,19,31H,7-12H2,1-6H3
InChIKeyRAWQVEZYJVXQNQ-UHFFFAOYSA-N
MW526.53 g/mol
LogP6.03
Rot. Bonds14

About 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 9-O-(2-hydroxyethyl) 2-fluoro-3,6-dimethyl-2-(2-methylpropyl)-8-propan-2-ylnonanedioate

1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 9-O-(2-hydroxyethyl) 2-fluoro-3,6-dimethyl-2-(2-methylpropyl)-8-propan-2-ylnonanedioate (PubChem CID 175617932) has the molecular formula C23H37F7O5 and a molecular weight of 526.53 g/mol. Its IUPAC name is 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 9-O-(2-hydroxyethyl) 2-fluoro-3,6-dimethyl-2-(2-methylpropyl)-8-propan-2-ylnonanedioate.

Molecular Properties

Compound Name1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 9-O-(2-hydroxyethyl) 2-fluoro-3,6-dimethyl-2-(2-methylpropyl)-8-propan-2-ylnonanedioate
PubChem CID175617932
Molecular FormulaC23H37F7O5
Molecular Weight526.53 g/mol
Exact Mass526.25
IUPAC Name1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 9-O-(2-hydroxyethyl) 2-fluoro-3,6-dimethyl-2-(2-methylpropyl)-8-propan-2-ylnonanedioate
SMILESCC(C)CC(F)(C(=O)OC(C(F)(F)F)C(F)(F)F)C(C)CCC(C)CC(C(=O)OCCO)C(C)C
InChIInChI=1S/C23H37F7O5/c1-13(2)12-21(24,20(33)35-19(22(25,26)27)23(28,29)30)16(6)8-7-15(5)11-17(14(3)4)18(32)34-10-9-31/h13-17,19,31H,7-12H2,1-6H3
InChIKeyRAWQVEZYJVXQNQ-UHFFFAOYSA-N
XLogP6.03
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.53
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 9-O-(2-hydroxyethyl) 2-fluoro-3,6-dimethyl-2-(2-methylpropyl)-8-propan-2-ylnonanedioate with MolForge

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Related Compounds

3-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-[(4-methyl-2-propan-2-ylpentanoyl)oxymethyl] propanedioate
CID 135249020
2-hydroxyethyl 2,4-dimethylpentanoate
CID 118601483
1,1,1,3,3,3-hexafluoropropan-2-yl 3-methylbutanoate
CID 162592800
2-(aminomethyl)-2-(2-hydroxyethyl)-4-methylpentanoic acid
CID 106488991
3-methylbutyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate
CID 2748426
6-(2-hydroxyethoxy)-4,5,5-trimethyl-6-oxohexanoic acid
CID 88734161
2-hydroxyethyl (2R)-2-hydroxypropanoate
CID 14273570
2,2,3,3-tetrafluoro-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-oxobutanoic acid
CID 155383254
1,1,1,3,3,3-hexafluoropropan-2-yl (2R)-2-ethylhexanoate
CID 125478870
2-(aminomethyl)-2-(2,2-difluoroethyl)-4-methylpentanoic acid
CID 106488966
1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-difluoro-3-oxopentanoate
CID 166734215
2,2-dimethylbutanoic acid;2-(2,2-dimethylbutanoyloxy)acetic acid;1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate
CID 162116375

Frequently Asked Questions

What is the IUPAC name of 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 9-O-(2-hydroxyethyl) 2-fluoro-3,6-dimethyl-2-(2-methylpropyl)-8-propan-2-ylnonanedioate?
The IUPAC name of 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 9-O-(2-hydroxyethyl) 2-fluoro-3,6-dimethyl-2-(2-methylpropyl)-8-propan-2-ylnonanedioate (CID 175617932) is 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 9-O-(2-hydroxyethyl) 2-fluoro-3,6-dimethyl-2-(2-methylpropyl)-8-propan-2-ylnonanedioate.
What is the SMILES notation for 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 9-O-(2-hydroxyethyl) 2-fluoro-3,6-dimethyl-2-(2-methylpropyl)-8-propan-2-ylnonanedioate?
The canonical SMILES for 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 9-O-(2-hydroxyethyl) 2-fluoro-3,6-dimethyl-2-(2-methylpropyl)-8-propan-2-ylnonanedioate is CC(C)CC(F)(C(=O)OC(C(F)(F)F)C(F)(F)F)C(C)CCC(C)CC(C(=O)OCCO)C(C)C.
What is the InChIKey of 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 9-O-(2-hydroxyethyl) 2-fluoro-3,6-dimethyl-2-(2-methylpropyl)-8-propan-2-ylnonanedioate?
The InChIKey is RAWQVEZYJVXQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37F7O5/c1-13(2)12-21(24,20(33)35-19(22(25,26)27)23(28,29)30)16(6)8-7-15(5)11-17(14(3)4)18(32)34-10-9-31/h13-17,19,31H,7-12H2,1-6H3.
What are the key properties of 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 9-O-(2-hydroxyethyl) 2-fluoro-3,6-dimethyl-2-(2-methylpropyl)-8-propan-2-ylnonanedioate?
1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 9-O-(2-hydroxyethyl) 2-fluoro-3,6-dimethyl-2-(2-methylpropyl)-8-propan-2-ylnonanedioate has a molecular weight of 526.53 g/mol, XLogP of 6.03, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 9-O-(2-hydroxyethyl) 2-fluoro-3,6-dimethyl-2-(2-methylpropyl)-8-propan-2-ylnonanedioate is sourced from PubChem (CID 175617932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).