2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-methylbutanoate;1-methylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylic acid

C44H58F12O22 — CID 159925741

IUPAC2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-methylbutanoate;1-methylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylic acid
SMILESCCC(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.CCC(CC(CC(CC(CC(CC(CC(CC(CC(CC(C)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C32H46O20.C12H12F12O2/c1-3-14(24(35)36)5-16(26(39)40)7-18(28(43)44)9-20(30(47)48)11-22(32(51)52)12-21(31(49)50)10-19(29(45)46)8-17(27(41)42)6-15(25(37)38)4-13(2)23(33)34;1-3-5(2)6(25)26-4-8(15,16)10(19,20)12(23,24)11(21,22)9(17,18)7(13)14/h13-22H,3-12H2,1-2H3,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52);5,7H,3-4H2,1-2H3
InChIKeyNYZJNNMSSOQVDR-UHFFFAOYSA-N
MW1166.90 g/mol
LogP6.95
Rot. Bonds38

About 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-methylbutanoate;1-methylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylic acid

2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-methylbutanoate;1-methylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylic acid (PubChem CID 159925741) has the molecular formula C44H58F12O22 and a molecular weight of 1166.90 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-methylbutanoate;1-methylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylic acid.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-methylbutanoate;1-methylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylic acid
PubChem CID159925741
Molecular FormulaC44H58F12O22
Molecular Weight1166.90 g/mol
Exact Mass1166.32
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-methylbutanoate;1-methylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylic acid
SMILESCCC(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.CCC(CC(CC(CC(CC(CC(CC(CC(CC(CC(C)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C32H46O20.C12H12F12O2/c1-3-14(24(35)36)5-16(26(39)40)7-18(28(43)44)9-20(30(47)48)11-22(32(51)52)12-21(31(49)50)10-19(29(45)46)8-17(27(41)42)6-15(25(37)38)4-13(2)23(33)34;1-3-5(2)6(25)26-4-8(15,16)10(19,20)12(23,24)11(21,22)9(17,18)7(13)14/h13-22H,3-12H2,1-2H3,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52);5,7H,3-4H2,1-2H3
InChIKeyNYZJNNMSSOQVDR-UHFFFAOYSA-N
XLogP6.95
TPSA399.30 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds38
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001166.90
LogP ≤ 56.95
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-methylbutanoate;1-methylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylic acid with MolForge

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Related Compounds

5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-4-methyl-5-oxopentanoic acid;methane
CID 158834605
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-octadecafluorodecyl 2-methylbutanoate
CID 54056563
1-O-methyl 5-O-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) 2-ethyl-4-methylpentanedioate
CID 58426023
1-methylhenhectane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99-pentacontacarboxylic acid
CID 123247671
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl acetate
CID 13155363
bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl) carbonate
CID 99769617
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-heptylundecanoate
CID 139714182
5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-4-methyl-5-oxopentanoic acid;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate
CID 158871166
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2,2,3,3,4,4,4-heptafluorobutyl carbonate
CID 99769595
bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) but-2-enedioate
CID 73182527
[2-(2,2,3,3,4,4-hexafluoropentoxy)-2-oxoethyl] 2-methylbutanoate
CID 126625518
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl [(3R)-2,2,3,4,4,4-hexafluorobutyl] carbonate
CID 99769610

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-methylbutanoate;1-methylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylic acid?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-methylbutanoate;1-methylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylic acid (CID 159925741) is 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-methylbutanoate;1-methylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylic acid.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-methylbutanoate;1-methylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylic acid?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-methylbutanoate;1-methylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylic acid is CCC(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.CCC(CC(CC(CC(CC(CC(CC(CC(CC(CC(C)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-methylbutanoate;1-methylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylic acid?
The InChIKey is NYZJNNMSSOQVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46O20.C12H12F12O2/c1-3-14(24(35)36)5-16(26(39)40)7-18(28(43)44)9-20(30(47)48)11-22(32(51)52)12-21(31(49)50)10-19(29(45)46)8-17(27(41)42)6-15(25(37)38)4-13(2)23(33)34;1-3-5(2)6(25)26-4-8(15,16)10(19,20)12(23,24)11(21,22)9(17,18)7(13)14/h13-22H,3-12H2,1-2H3,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52);5,7H,3-4H2,1-2H3.
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-methylbutanoate;1-methylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylic acid?
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-methylbutanoate;1-methylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylic acid has a molecular weight of 1166.90 g/mol, XLogP of 6.95, 38 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-methylbutanoate;1-methylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylic acid is sourced from PubChem (CID 159925741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).