(2,5-dihydroxypyrrol-1-yl) 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl carbonate

C15H8F17NO5 — CID 123906704

IUPAC(2,5-dihydroxypyrrol-1-yl) 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl carbonate
SMILESO=C(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)On1c(O)ccc1O
InChIInChI=1S/C15H8F17NO5/c16-8(17,3-4-37-7(36)38-33-5(34)1-2-6(33)35)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h1-2,34-35H,3-4H2
InChIKeyFDVBGLKBCMGUFW-UHFFFAOYSA-N
MW605.20 g/mol
LogP5.86
Rot. Bonds10

About (2,5-dihydroxypyrrol-1-yl) 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl carbonate

(2,5-dihydroxypyrrol-1-yl) 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl carbonate (PubChem CID 123906704) has the molecular formula C15H8F17NO5 and a molecular weight of 605.20 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl carbonate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl carbonate
PubChem CID123906704
Molecular FormulaC15H8F17NO5
Molecular Weight605.20 g/mol
Exact Mass605.01
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl carbonate
SMILESO=C(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)On1c(O)ccc1O
InChIInChI=1S/C15H8F17NO5/c16-8(17,3-4-37-7(36)38-33-5(34)1-2-6(33)35)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h1-2,34-35H,3-4H2
InChIKeyFDVBGLKBCMGUFW-UHFFFAOYSA-N
XLogP5.86
TPSA80.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.20
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2,5-dihydroxypyrrol-1-yl) 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl carbonate with MolForge

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Related Compounds

(2,5-dihydroxypyrrol-1-yl) 4,4,4-trifluorobutyl carbonate
CID 91214823
(4-bromo-3,3,4,4-tetrafluorobutyl) 3,3,4,4,5,5,6,6,6-nonafluorohexyl carbonate
CID 99769714
(2,5-dihydroxypyrrol-1-yl) 5-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxypentyl carbonate
CID 54220759
3,3,4,4,5,5,6,6,6-nonafluorohexyl propyl carbonate
CID 99769637
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecyl acetate
CID 121274321
3,3,4,4,5,5,6,6,6-nonafluorohexyl benzoate
CID 87321833
bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) but-2-enedioate
CID 2782231
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl N-aminocarbamate
CID 177125212
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-cyanoacetate
CID 139684827
2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxycarbonyl)benzoate
CID 162489761
(2,5-dihydroxypyrrol-1-yl) (1,1,1-trifluoro-2-methylpropan-2-yl) carbonate
CID 90828189
(2,5-dihydroxypyrrol-1-yl) 2-prop-2-enoxyethyl carbonate
CID 90964031

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl carbonate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl carbonate (CID 123906704) is (2,5-dihydroxypyrrol-1-yl) 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl carbonate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl carbonate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl carbonate is O=C(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl carbonate?
The InChIKey is FDVBGLKBCMGUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F17NO5/c16-8(17,3-4-37-7(36)38-33-5(34)1-2-6(33)35)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h1-2,34-35H,3-4H2.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl carbonate?
(2,5-dihydroxypyrrol-1-yl) 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl carbonate has a molecular weight of 605.20 g/mol, XLogP of 5.86, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl carbonate is sourced from PubChem (CID 123906704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).