bis(3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-nonadecafluoro-2-methyldodecan-3-yl) (E)-but-2-enedioate

C30H18F38O4 — CID 87227858

IUPACbis(3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-nonadecafluoro-2-methyldodecan-3-yl) (E)-but-2-enedioate
SMILESCC(C)C(F)(OC(=O)/C=C/C(=O)OC(F)(C(C)C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C30H18F38O4/c1-7(2)15(39,19(45,46)23(53,54)27(61,62)29(65,66)25(57,58)21(49,50)17(41,42)13(35,36)11(31)32)71-9(69)5-6-10(70)72-16(40,8(3)4)20(47,48)24(55,56)28(63,64)30(67,68)26(59,60)22(51,52)18(43,44)14(37,38)12(33)34/h5-8,11-12H,1-4H3/b6-5+
InChIKeyBODCJBFWISCTIT-AATRIKPKSA-N
MW1164.39 g/mol
LogP13.97
Rot. Bonds24

About bis(3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-nonadecafluoro-2-methyldodecan-3-yl) (E)-but-2-enedioate

bis(3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-nonadecafluoro-2-methyldodecan-3-yl) (E)-but-2-enedioate (PubChem CID 87227858) has the molecular formula C30H18F38O4 and a molecular weight of 1164.39 g/mol. Its IUPAC name is bis(3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-nonadecafluoro-2-methyldodecan-3-yl) (E)-but-2-enedioate.

Molecular Properties

Compound Namebis(3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-nonadecafluoro-2-methyldodecan-3-yl) (E)-but-2-enedioate
PubChem CID87227858
Molecular FormulaC30H18F38O4
Molecular Weight1164.39 g/mol
Exact Mass1164.06
IUPAC Namebis(3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-nonadecafluoro-2-methyldodecan-3-yl) (E)-but-2-enedioate
SMILESCC(C)C(F)(OC(=O)/C=C/C(=O)OC(F)(C(C)C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C30H18F38O4/c1-7(2)15(39,19(45,46)23(53,54)27(61,62)29(65,66)25(57,58)21(49,50)17(41,42)13(35,36)11(31)32)71-9(69)5-6-10(70)72-16(40,8(3)4)20(47,48)24(55,56)28(63,64)30(67,68)26(59,60)22(51,52)18(43,44)14(37,38)12(33)34/h5-8,11-12H,1-4H3/b6-5+
InChIKeyBODCJBFWISCTIT-AATRIKPKSA-N
XLogP13.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001164.39
LogP ≤ 513.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze bis(3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-nonadecafluoro-2-methyldodecan-3-yl) (E)-but-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluoro-2-methyldecan-3-yl)oxy-4-oxobut-2-enoic acid
CID 173354710
bis(1,1,2,2,3,3-hexafluoropropyl) (Z)-but-2-enedioate
CID 87773236
bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) but-2-enedioate
CID 73182527
1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptyl prop-2-enoate
CID 91461694
bis(4,4,5,5,6,6,7,7-octafluoro-2,2-dimethylheptan-3-yl) (E)-but-2-enedioate
CID 88614544
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoyl iodide
CID 2776135
1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-heptadecafluorononyl prop-2-enoate
CID 22465163
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononaneperoxoate
CID 23112153
4-O-(1,1,1,2,3,3-hexafluoropropan-2-yl) 1-O-octyl (E)-but-2-enedioate
CID 19766525
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11-henicosafluorododecyl prop-2-enoate
CID 87290750
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9-heptadecafluorodecyl prop-2-enoate
CID 18679053
4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2,3-dimethylundecan-3-yl)oxy-4-oxobut-2-enoic acid
CID 173290785

Frequently Asked Questions

What is the IUPAC name of bis(3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-nonadecafluoro-2-methyldodecan-3-yl) (E)-but-2-enedioate?
The IUPAC name of bis(3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-nonadecafluoro-2-methyldodecan-3-yl) (E)-but-2-enedioate (CID 87227858) is bis(3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-nonadecafluoro-2-methyldodecan-3-yl) (E)-but-2-enedioate.
What is the SMILES notation for bis(3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-nonadecafluoro-2-methyldodecan-3-yl) (E)-but-2-enedioate?
The canonical SMILES for bis(3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-nonadecafluoro-2-methyldodecan-3-yl) (E)-but-2-enedioate is CC(C)C(F)(OC(=O)/C=C/C(=O)OC(F)(C(C)C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of bis(3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-nonadecafluoro-2-methyldodecan-3-yl) (E)-but-2-enedioate?
The InChIKey is BODCJBFWISCTIT-AATRIKPKSA-N. The full InChI is InChI=1S/C30H18F38O4/c1-7(2)15(39,19(45,46)23(53,54)27(61,62)29(65,66)25(57,58)21(49,50)17(41,42)13(35,36)11(31)32)71-9(69)5-6-10(70)72-16(40,8(3)4)20(47,48)24(55,56)28(63,64)30(67,68)26(59,60)22(51,52)18(43,44)14(37,38)12(33)34/h5-8,11-12H,1-4H3/b6-5+.
What are the key properties of bis(3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-nonadecafluoro-2-methyldodecan-3-yl) (E)-but-2-enedioate?
bis(3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-nonadecafluoro-2-methyldodecan-3-yl) (E)-but-2-enedioate has a molecular weight of 1164.39 g/mol, XLogP of 13.97, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-nonadecafluoro-2-methyldodecan-3-yl) (E)-but-2-enedioate is sourced from PubChem (CID 87227858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).