(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-2-hydroxydecyl) 3,3-dimethyl-2-methylidenebutanoate

C17H17F15O3 — CID 23539943

IUPAC(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-2-hydroxydecyl) 3,3-dimethyl-2-methylidenebutanoate
SMILESC=C(C(=O)OCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C17H17F15O3/c1-7(10(2,3)4)9(34)35-6-8(33)5-11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)32/h8,33H,1,5-6H2,2-4H3
InChIKeyNBTATSVBWAVCNM-UHFFFAOYSA-N
MW554.29 g/mol
LogP6.26
Rot. Bonds10

About (4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-2-hydroxydecyl) 3,3-dimethyl-2-methylidenebutanoate

(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-2-hydroxydecyl) 3,3-dimethyl-2-methylidenebutanoate (PubChem CID 23539943) has the molecular formula C17H17F15O3 and a molecular weight of 554.29 g/mol. Its IUPAC name is (4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-2-hydroxydecyl) 3,3-dimethyl-2-methylidenebutanoate.

Molecular Properties

Compound Name(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-2-hydroxydecyl) 3,3-dimethyl-2-methylidenebutanoate
PubChem CID23539943
Molecular FormulaC17H17F15O3
Molecular Weight554.29 g/mol
Exact Mass554.09
IUPAC Name(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-2-hydroxydecyl) 3,3-dimethyl-2-methylidenebutanoate
SMILESC=C(C(=O)OCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C17H17F15O3/c1-7(10(2,3)4)9(34)35-6-8(33)5-11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)32/h8,33H,1,5-6H2,2-4H3
InChIKeyNBTATSVBWAVCNM-UHFFFAOYSA-N
XLogP6.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.29
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptyl) 2-methylprop-2-enoate
CID 2779093
[4,4,5,5,6,6,7,7-octafluoro-2,9-dihydroxy-10-(2-methylprop-2-enoyloxy)decyl] 2-methylprop-2-enoate
CID 15507715
[4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-2-hydroxy-8-(trifluoromethyl)nonyl] 2-methylprop-2-enoate
CID 2776226
[4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-2-hydroxy-8-(trifluoromethyl)nonyl] 2-fluoroprop-2-enoate
CID 87905801
(4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-2-hydroxy-8-sulfanylnonyl) 2-methylprop-2-enoate
CID 151627083
bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-nonacosafluoro-2-hydroxyheptadecyl) (Z)-but-2-enedioate
CID 102118584
[(2R)-4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl] 2-methylprop-2-enoate
CID 97290989
(4,4,5,5,6,6,7,7-octafluoro-2,9-dihydroxydecyl) 2-methylprop-2-enoate
CID 89077221
(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluoro-2-hydroxyundecyl) 2-methylprop-2-enoate
CID 139918567
bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluoro-2-hydroxydodecyl) hexanedioate
CID 101279924
2-(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptoxy)ethyl 2-methylprop-2-enoate
CID 102428034
[4,4,5,5,6,6,7,7,8,9,9,10,10,11,11,11-hexadecafluoro-2-hydroxy-8-(trifluoromethyl)undecyl] prop-2-enoate
CID 175231890

Frequently Asked Questions

What is the IUPAC name of (4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-2-hydroxydecyl) 3,3-dimethyl-2-methylidenebutanoate?
The IUPAC name of (4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-2-hydroxydecyl) 3,3-dimethyl-2-methylidenebutanoate (CID 23539943) is (4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-2-hydroxydecyl) 3,3-dimethyl-2-methylidenebutanoate.
What is the SMILES notation for (4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-2-hydroxydecyl) 3,3-dimethyl-2-methylidenebutanoate?
The canonical SMILES for (4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-2-hydroxydecyl) 3,3-dimethyl-2-methylidenebutanoate is C=C(C(=O)OCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(C)(C)C.
What is the InChIKey of (4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-2-hydroxydecyl) 3,3-dimethyl-2-methylidenebutanoate?
The InChIKey is NBTATSVBWAVCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F15O3/c1-7(10(2,3)4)9(34)35-6-8(33)5-11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)32/h8,33H,1,5-6H2,2-4H3.
What are the key properties of (4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-2-hydroxydecyl) 3,3-dimethyl-2-methylidenebutanoate?
(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-2-hydroxydecyl) 3,3-dimethyl-2-methylidenebutanoate has a molecular weight of 554.29 g/mol, XLogP of 6.26, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-2-hydroxydecyl) 3,3-dimethyl-2-methylidenebutanoate is sourced from PubChem (CID 23539943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).