(E)-2,2,3,3,4,4,5,5,6,6,7,8,9,9,10,10,11,11,12,12,12-henicosafluorododec-7-enoic acid

C12HF21O2 — CID 139596370

IUPAC(E)-2,2,3,3,4,4,5,5,6,6,7,8,9,9,10,10,11,11,12,12,12-henicosafluorododec-7-enoic acid
SMILESO=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)/C(F)=C(\F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12HF21O2/c13-1(2(14)5(17,18)8(23,24)11(29,30)12(31,32)33)4(15,16)7(21,22)10(27,28)9(25,26)6(19,20)3(34)35/h(H,34,35)/b2-1+
InChIKeyOCDFFBCZZNVINH-OWOJBTEDSA-N
MW576.10 g/mol
LogP6.87
Rot. Bonds9

About (E)-2,2,3,3,4,4,5,5,6,6,7,8,9,9,10,10,11,11,12,12,12-henicosafluorododec-7-enoic acid

(E)-2,2,3,3,4,4,5,5,6,6,7,8,9,9,10,10,11,11,12,12,12-henicosafluorododec-7-enoic acid (PubChem CID 139596370) has the molecular formula C12HF21O2 and a molecular weight of 576.10 g/mol. Its IUPAC name is (E)-2,2,3,3,4,4,5,5,6,6,7,8,9,9,10,10,11,11,12,12,12-henicosafluorododec-7-enoic acid.

Molecular Properties

Compound Name(E)-2,2,3,3,4,4,5,5,6,6,7,8,9,9,10,10,11,11,12,12,12-henicosafluorododec-7-enoic acid
PubChem CID139596370
Molecular FormulaC12HF21O2
Molecular Weight576.10 g/mol
Exact Mass575.96
IUPAC Name(E)-2,2,3,3,4,4,5,5,6,6,7,8,9,9,10,10,11,11,12,12,12-henicosafluorododec-7-enoic acid
SMILESO=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)/C(F)=C(\F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12HF21O2/c13-1(2(14)5(17,18)8(23,24)11(29,30)12(31,32)33)4(15,16)7(21,22)10(27,28)9(25,26)6(19,20)3(34)35/h(H,34,35)/b2-1+
InChIKeyOCDFFBCZZNVINH-OWOJBTEDSA-N
XLogP6.87
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.10
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2,2,3,3,4,4,5,5,6,6,7,8,9,9,10,10,11,11,12,12,12-henicosafluorododec-7-enoic acid?
The IUPAC name of (E)-2,2,3,3,4,4,5,5,6,6,7,8,9,9,10,10,11,11,12,12,12-henicosafluorododec-7-enoic acid (CID 139596370) is (E)-2,2,3,3,4,4,5,5,6,6,7,8,9,9,10,10,11,11,12,12,12-henicosafluorododec-7-enoic acid.
What is the SMILES notation for (E)-2,2,3,3,4,4,5,5,6,6,7,8,9,9,10,10,11,11,12,12,12-henicosafluorododec-7-enoic acid?
The canonical SMILES for (E)-2,2,3,3,4,4,5,5,6,6,7,8,9,9,10,10,11,11,12,12,12-henicosafluorododec-7-enoic acid is O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)/C(F)=C(\F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (E)-2,2,3,3,4,4,5,5,6,6,7,8,9,9,10,10,11,11,12,12,12-henicosafluorododec-7-enoic acid?
The InChIKey is OCDFFBCZZNVINH-OWOJBTEDSA-N. The full InChI is InChI=1S/C12HF21O2/c13-1(2(14)5(17,18)8(23,24)11(29,30)12(31,32)33)4(15,16)7(21,22)10(27,28)9(25,26)6(19,20)3(34)35/h(H,34,35)/b2-1+.
What are the key properties of (E)-2,2,3,3,4,4,5,5,6,6,7,8,9,9,10,10,11,11,12,12,12-henicosafluorododec-7-enoic acid?
(E)-2,2,3,3,4,4,5,5,6,6,7,8,9,9,10,10,11,11,12,12,12-henicosafluorododec-7-enoic acid has a molecular weight of 576.10 g/mol, XLogP of 6.87, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,2,3,3,4,4,5,5,6,6,7,8,9,9,10,10,11,11,12,12,12-henicosafluorododec-7-enoic acid is sourced from PubChem (CID 139596370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).