(9Z,12Z)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,11,11,12,13,14,14,15,15,16,16,17,17,18,18,18-hentriacontafluorooctadeca-9,12-dienoic acid

C18HF31O2 — CID 22817778

IUPAC(9Z,12Z)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,11,11,12,13,14,14,15,15,16,16,17,17,18,18,18-hentriacontafluorooctadeca-9,12-dienoic acid
SMILESO=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)/C(F)=C(/F)C(F)(F)/C(F)=C(/F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18HF31O2/c19-1(6(23,24)2(20)4(22)8(27,28)11(33,34)15(41,42)17(45,46)18(47,48)49)3(21)7(25,26)10(31,32)13(37,38)16(43,44)14(39,40)12(35,36)9(29,30)5(50)51/h(H,50,51)/b3-1-,4-2-
InChIKeyXEPRCLYLLIZVIA-CCAGOZQPSA-N
MW838.14 g/mol
LogP10.56
Rot. Bonds14

About (9Z,12Z)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,11,11,12,13,14,14,15,15,16,16,17,17,18,18,18-hentriacontafluorooctadeca-9,12-dienoic acid

(9Z,12Z)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,11,11,12,13,14,14,15,15,16,16,17,17,18,18,18-hentriacontafluorooctadeca-9,12-dienoic acid (PubChem CID 22817778) has the molecular formula C18HF31O2 and a molecular weight of 838.14 g/mol. Its IUPAC name is (9Z,12Z)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,11,11,12,13,14,14,15,15,16,16,17,17,18,18,18-hentriacontafluorooctadeca-9,12-dienoic acid.

Molecular Properties

Compound Name(9Z,12Z)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,11,11,12,13,14,14,15,15,16,16,17,17,18,18,18-hentriacontafluorooctadeca-9,12-dienoic acid
PubChem CID22817778
Molecular FormulaC18HF31O2
Molecular Weight838.14 g/mol
Exact Mass837.95
IUPAC Name(9Z,12Z)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,11,11,12,13,14,14,15,15,16,16,17,17,18,18,18-hentriacontafluorooctadeca-9,12-dienoic acid
SMILESO=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)/C(F)=C(/F)C(F)(F)/C(F)=C(/F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18HF31O2/c19-1(6(23,24)2(20)4(22)8(27,28)11(33,34)15(41,42)17(45,46)18(47,48)49)3(21)7(25,26)10(31,32)13(37,38)16(43,44)14(39,40)12(35,36)9(29,30)5(50)51/h(H,50,51)/b3-1-,4-2-
InChIKeyXEPRCLYLLIZVIA-CCAGOZQPSA-N
XLogP10.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.14
LogP ≤ 510.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (9Z,12Z)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,11,11,12,13,14,14,15,15,16,16,17,17,18,18,18-hentriacontafluorooctadeca-9,12-dienoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9Z,12Z)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,11,11,12,13,14,14,15,15,16,16,17,17,18,18,18-hentriacontafluorooctadeca-9,12-dienoic acid?
The IUPAC name of (9Z,12Z)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,11,11,12,13,14,14,15,15,16,16,17,17,18,18,18-hentriacontafluorooctadeca-9,12-dienoic acid (CID 22817778) is (9Z,12Z)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,11,11,12,13,14,14,15,15,16,16,17,17,18,18,18-hentriacontafluorooctadeca-9,12-dienoic acid.
What is the SMILES notation for (9Z,12Z)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,11,11,12,13,14,14,15,15,16,16,17,17,18,18,18-hentriacontafluorooctadeca-9,12-dienoic acid?
The canonical SMILES for (9Z,12Z)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,11,11,12,13,14,14,15,15,16,16,17,17,18,18,18-hentriacontafluorooctadeca-9,12-dienoic acid is O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)/C(F)=C(/F)C(F)(F)/C(F)=C(/F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (9Z,12Z)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,11,11,12,13,14,14,15,15,16,16,17,17,18,18,18-hentriacontafluorooctadeca-9,12-dienoic acid?
The InChIKey is XEPRCLYLLIZVIA-CCAGOZQPSA-N. The full InChI is InChI=1S/C18HF31O2/c19-1(6(23,24)2(20)4(22)8(27,28)11(33,34)15(41,42)17(45,46)18(47,48)49)3(21)7(25,26)10(31,32)13(37,38)16(43,44)14(39,40)12(35,36)9(29,30)5(50)51/h(H,50,51)/b3-1-,4-2-.
What are the key properties of (9Z,12Z)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,11,11,12,13,14,14,15,15,16,16,17,17,18,18,18-hentriacontafluorooctadeca-9,12-dienoic acid?
(9Z,12Z)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,11,11,12,13,14,14,15,15,16,16,17,17,18,18,18-hentriacontafluorooctadeca-9,12-dienoic acid has a molecular weight of 838.14 g/mol, XLogP of 10.56, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,12Z)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,11,11,12,13,14,14,15,15,16,16,17,17,18,18,18-hentriacontafluorooctadeca-9,12-dienoic acid is sourced from PubChem (CID 22817778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).