2,3,4,5-tetrachloro-6-[(1S)-cyclooct-4-en-1-yl]oxycarbonylbenzoic acid

C16H14Cl4O4 — CID 26974734

IUPAC2,3,4,5-tetrachloro-6-[(1S)-cyclooct-4-en-1-yl]oxycarbonylbenzoic acid
SMILESO=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O[C@@H]1CCC=CCCC1
InChIInChI=1S/C16H14Cl4O4/c17-11-9(15(21)22)10(12(18)14(20)13(11)19)16(23)24-8-6-4-2-1-3-5-7-8/h1-2,8H,3-7H2,(H,21,22)/t8-/m1/s1
InChIKeyDTRBFLNFVGDWEK-MRVPVSSYSA-N
MW412.10 g/mol
LogP6.04
Rot. Bonds3

About 2,3,4,5-tetrachloro-6-[(1S)-cyclooct-4-en-1-yl]oxycarbonylbenzoic acid

2,3,4,5-tetrachloro-6-[(1S)-cyclooct-4-en-1-yl]oxycarbonylbenzoic acid (PubChem CID 26974734) has the molecular formula C16H14Cl4O4 and a molecular weight of 412.10 g/mol. Its IUPAC name is 2,3,4,5-tetrachloro-6-[(1S)-cyclooct-4-en-1-yl]oxycarbonylbenzoic acid.

Molecular Properties

Compound Name2,3,4,5-tetrachloro-6-[(1S)-cyclooct-4-en-1-yl]oxycarbonylbenzoic acid
PubChem CID26974734
Molecular FormulaC16H14Cl4O4
Molecular Weight412.10 g/mol
Exact Mass409.96
IUPAC Name2,3,4,5-tetrachloro-6-[(1S)-cyclooct-4-en-1-yl]oxycarbonylbenzoic acid
SMILESO=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O[C@@H]1CCC=CCCC1
InChIInChI=1S/C16H14Cl4O4/c17-11-9(15(21)22)10(12(18)14(20)13(11)19)16(23)24-8-6-4-2-1-3-5-7-8/h1-2,8H,3-7H2,(H,21,22)/t8-/m1/s1
InChIKeyDTRBFLNFVGDWEK-MRVPVSSYSA-N
XLogP6.04
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.10
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrachloro-6-[(1S)-cyclooct-4-en-1-yl]oxycarbonylbenzoic acid?
The IUPAC name of 2,3,4,5-tetrachloro-6-[(1S)-cyclooct-4-en-1-yl]oxycarbonylbenzoic acid (CID 26974734) is 2,3,4,5-tetrachloro-6-[(1S)-cyclooct-4-en-1-yl]oxycarbonylbenzoic acid.
What is the SMILES notation for 2,3,4,5-tetrachloro-6-[(1S)-cyclooct-4-en-1-yl]oxycarbonylbenzoic acid?
The canonical SMILES for 2,3,4,5-tetrachloro-6-[(1S)-cyclooct-4-en-1-yl]oxycarbonylbenzoic acid is O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O[C@@H]1CCC=CCCC1.
What is the InChIKey of 2,3,4,5-tetrachloro-6-[(1S)-cyclooct-4-en-1-yl]oxycarbonylbenzoic acid?
The InChIKey is DTRBFLNFVGDWEK-MRVPVSSYSA-N. The full InChI is InChI=1S/C16H14Cl4O4/c17-11-9(15(21)22)10(12(18)14(20)13(11)19)16(23)24-8-6-4-2-1-3-5-7-8/h1-2,8H,3-7H2,(H,21,22)/t8-/m1/s1.
What are the key properties of 2,3,4,5-tetrachloro-6-[(1S)-cyclooct-4-en-1-yl]oxycarbonylbenzoic acid?
2,3,4,5-tetrachloro-6-[(1S)-cyclooct-4-en-1-yl]oxycarbonylbenzoic acid has a molecular weight of 412.10 g/mol, XLogP of 6.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrachloro-6-[(1S)-cyclooct-4-en-1-yl]oxycarbonylbenzoic acid is sourced from PubChem (CID 26974734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).