5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecachloro-2,4-dimethyldodec-2-enoic acid

C14H9Cl17O2 — CID 173325255

IUPAC5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecachloro-2,4-dimethyldodec-2-enoic acid
SMILESCC(=CC(C)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)Cl)C(=O)O
InChIInChI=1S/C14H9Cl17O2/c1-4(6(32)33)3-5(2)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h3,5H,1-2H3,(H,32,33)
InChIKeyAXUKGWUJYUWTHG-UHFFFAOYSA-N
MW811.92 g/mol
LogP11.24
Rot. Bonds9

About 5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecachloro-2,4-dimethyldodec-2-enoic acid

5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecachloro-2,4-dimethyldodec-2-enoic acid (PubChem CID 173325255) has the molecular formula C14H9Cl17O2 and a molecular weight of 811.92 g/mol. Its IUPAC name is 5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecachloro-2,4-dimethyldodec-2-enoic acid.

Molecular Properties

Compound Name5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecachloro-2,4-dimethyldodec-2-enoic acid
PubChem CID173325255
Molecular FormulaC14H9Cl17O2
Molecular Weight811.92 g/mol
Exact Mass803.53
IUPAC Name5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecachloro-2,4-dimethyldodec-2-enoic acid
SMILESCC(=CC(C)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)Cl)C(=O)O
InChIInChI=1S/C14H9Cl17O2/c1-4(6(32)33)3-5(2)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h3,5H,1-2H3,(H,32,33)
InChIKeyAXUKGWUJYUWTHG-UHFFFAOYSA-N
XLogP11.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.92
LogP ≤ 511.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecachloro-2,4-dimethyldodec-2-enoic acid with MolForge

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Related Compounds

5-hydroxy-2,4-dimethylhex-2-enoic acid
CID 54037890
tris(2-ethyl-2-(hydroxymethyl)propane-1,3-diol);6-hydroxy-5,5-bis(hydroxymethyl)-2,4-dimethylhex-2-enoic acid
CID 173109767
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;6-hydroxy-5,5-bis(hydroxymethyl)-2,4-dimethylhex-2-enoic acid
CID 87081597
(E)-4,4-diamino-2-methylbut-2-enoic acid
CID 122514989
(E)-4-amino-2,5-dimethylhex-2-enoic acid
CID 22922617
(2E,4E)-2,4,6-trimethylhepta-2,4-dienoic acid
CID 118877849
(E)-4,4-dimethoxy-2-methylbut-2-enoic acid
CID 87276147
4-(hydroxymethyl)-2,5,5-trimethylhex-2-enoic acid
CID 87326471
4-(1-methoxyethoxy)-2-methylpent-2-enoic acid
CID 173009855
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-tetratriacontachlorohexadecane
CID 172862092
4-hydroxy-2-methylhex-2-enedioic acid
CID 154259109
2-acetyl-4-methylpent-2-enoic acid
CID 71401454

Frequently Asked Questions

What is the IUPAC name of 5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecachloro-2,4-dimethyldodec-2-enoic acid?
The IUPAC name of 5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecachloro-2,4-dimethyldodec-2-enoic acid (CID 173325255) is 5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecachloro-2,4-dimethyldodec-2-enoic acid.
What is the SMILES notation for 5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecachloro-2,4-dimethyldodec-2-enoic acid?
The canonical SMILES for 5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecachloro-2,4-dimethyldodec-2-enoic acid is CC(=CC(C)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)Cl)C(=O)O.
What is the InChIKey of 5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecachloro-2,4-dimethyldodec-2-enoic acid?
The InChIKey is AXUKGWUJYUWTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl17O2/c1-4(6(32)33)3-5(2)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h3,5H,1-2H3,(H,32,33).
What are the key properties of 5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecachloro-2,4-dimethyldodec-2-enoic acid?
5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecachloro-2,4-dimethyldodec-2-enoic acid has a molecular weight of 811.92 g/mol, XLogP of 11.24, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecachloro-2,4-dimethyldodec-2-enoic acid is sourced from PubChem (CID 173325255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).