3-[(2-methylpropan-2-yl)oxycarbonyl]-5-naphthalen-2-yl-2-[1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1-oxopropan-2-yl]heptanoic acid

C31H35F9O6 — CID 59812430

IUPAC3-[(2-methylpropan-2-yl)oxycarbonyl]-5-naphthalen-2-yl-2-[1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1-oxopropan-2-yl]heptanoic acid
SMILESCCC(CC(C(=O)OC(C)(C)C)C(C(=O)O)C(C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccc2ccccc2c1
InChIInChI=1S/C31H35F9O6/c1-6-18(21-12-11-19-9-7-8-10-20(19)15-21)16-22(26(44)46-27(3,4)5)23(24(41)42)17(2)25(43)45-14-13-28(32,33)29(34,35)30(36,37)31(38,39)40/h7-12,15,17-18,22-23H,6,13-14,16H2,1-5H3,(H,41,42)
InChIKeyGKUUQQFQHNDYBE-UHFFFAOYSA-N
MW674.60 g/mol
LogP8.42
Rot. Bonds14

About 3-[(2-methylpropan-2-yl)oxycarbonyl]-5-naphthalen-2-yl-2-[1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1-oxopropan-2-yl]heptanoic acid

3-[(2-methylpropan-2-yl)oxycarbonyl]-5-naphthalen-2-yl-2-[1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1-oxopropan-2-yl]heptanoic acid (PubChem CID 59812430) has the molecular formula C31H35F9O6 and a molecular weight of 674.60 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxycarbonyl]-5-naphthalen-2-yl-2-[1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1-oxopropan-2-yl]heptanoic acid.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxycarbonyl]-5-naphthalen-2-yl-2-[1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1-oxopropan-2-yl]heptanoic acid
PubChem CID59812430
Molecular FormulaC31H35F9O6
Molecular Weight674.60 g/mol
Exact Mass674.23
IUPAC Name3-[(2-methylpropan-2-yl)oxycarbonyl]-5-naphthalen-2-yl-2-[1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1-oxopropan-2-yl]heptanoic acid
SMILESCCC(CC(C(=O)OC(C)(C)C)C(C(=O)O)C(C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccc2ccccc2c1
InChIInChI=1S/C31H35F9O6/c1-6-18(21-12-11-19-9-7-8-10-20(19)15-21)16-22(26(44)46-27(3,4)5)23(24(41)42)17(2)25(43)45-14-13-28(32,33)29(34,35)30(36,37)31(38,39)40/h7-12,15,17-18,22-23H,6,13-14,16H2,1-5H3,(H,41,42)
InChIKeyGKUUQQFQHNDYBE-UHFFFAOYSA-N
XLogP8.42
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.60
LogP ≤ 58.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(2-methylpropan-2-yl)oxycarbonyl]-5-naphthalen-2-yl-2-[1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1-oxopropan-2-yl]heptanoic acid with MolForge

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Related Compounds

ethyl (2R)-2-hydroxy-4-naphthalen-2-yl-2-(trifluoromethyl)pent-4-enoate
CID 102589695
ethyl (2S)-2-hydroxy-4-naphthalen-2-yl-2-(trifluoromethyl)pent-4-enoate
CID 134943687
Tert-butyl 3-[2,3,4-tris[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-(trifluoromethyl)naphthalen-1-yl]propanoate
CID 134949674
Ethyl 2-hydroxy-4-naphthalen-2-yl-2-(trifluoromethyl)pent-4-enoate
CID 135033460
7-Hydroxyheptyl 3,3-difluoro-2-naphthalen-2-ylpropanoate
CID 138972616
1-O-ethyl 5-O-methyl (3S)-2,2-difluoro-4-methylidene-3-naphthalen-2-ylpentanedioate
CID 162404651
4-Methoxy-3-(1-naphthylmethyl)-4-oxo-butanoic acid
CID 14965689
1,2,3,4-Tetrahydro-4-phenanthrenacetic acid, 2,2,3,3,4,4,4-heptafluorobutyl ester
CID 91727603
Hexyl 3,3-difluoro-2-[6-(trifluoromethyl)naphthalen-2-yl]propanoate
CID 21412531
Hexadecyl 2-(6-ethenylnaphthalen-2-yl)-3,3-difluoropropanoate
CID 21412629
Ethyl 3-ethoxy-4,4,4-trifluoro-3-hydroxy-2-(naphthalen-2-ylmethyl)butanoate
CID 54302200
2-[3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoro-2-hydroxyundecoxy)-2-methyl-3-oxopropyl]-4-naphthalen-2-ylhexanoic acid
CID 57718721

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonyl]-5-naphthalen-2-yl-2-[1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1-oxopropan-2-yl]heptanoic acid?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonyl]-5-naphthalen-2-yl-2-[1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1-oxopropan-2-yl]heptanoic acid (CID 59812430) is 3-[(2-methylpropan-2-yl)oxycarbonyl]-5-naphthalen-2-yl-2-[1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1-oxopropan-2-yl]heptanoic acid.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxycarbonyl]-5-naphthalen-2-yl-2-[1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1-oxopropan-2-yl]heptanoic acid?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxycarbonyl]-5-naphthalen-2-yl-2-[1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1-oxopropan-2-yl]heptanoic acid is CCC(CC(C(=O)OC(C)(C)C)C(C(=O)O)C(C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccc2ccccc2c1.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxycarbonyl]-5-naphthalen-2-yl-2-[1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1-oxopropan-2-yl]heptanoic acid?
The InChIKey is GKUUQQFQHNDYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F9O6/c1-6-18(21-12-11-19-9-7-8-10-20(19)15-21)16-22(26(44)46-27(3,4)5)23(24(41)42)17(2)25(43)45-14-13-28(32,33)29(34,35)30(36,37)31(38,39)40/h7-12,15,17-18,22-23H,6,13-14,16H2,1-5H3,(H,41,42).
What are the key properties of 3-[(2-methylpropan-2-yl)oxycarbonyl]-5-naphthalen-2-yl-2-[1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1-oxopropan-2-yl]heptanoic acid?
3-[(2-methylpropan-2-yl)oxycarbonyl]-5-naphthalen-2-yl-2-[1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1-oxopropan-2-yl]heptanoic acid has a molecular weight of 674.60 g/mol, XLogP of 8.42, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxycarbonyl]-5-naphthalen-2-yl-2-[1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1-oxopropan-2-yl]heptanoic acid is sourced from PubChem (CID 59812430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).