7-(4-chlorophenyl)-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid

C22H25ClO4 — CID 15616467

IUPAC7-(4-chlorophenyl)-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid
SMILESCC1=C(C)C(=O)C(C(CCCCCC(=O)O)c2ccc(Cl)cc2)=C(C)C1=O
InChIInChI=1S/C22H25ClO4/c1-13-14(2)22(27)20(15(3)21(13)26)18(7-5-4-6-8-19(24)25)16-9-11-17(23)12-10-16/h9-12,18H,4-8H2,1-3H3,(H,24,25)
InChIKeyHEPTWTBKLDTCTH-UHFFFAOYSA-N
MW388.89 g/mol
LogP5.26
Rot. Bonds8

About 7-(4-chlorophenyl)-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid

7-(4-chlorophenyl)-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid (PubChem CID 15616467) has the molecular formula C22H25ClO4 and a molecular weight of 388.89 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid.

Molecular Properties

Compound Name7-(4-chlorophenyl)-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid
PubChem CID15616467
Molecular FormulaC22H25ClO4
Molecular Weight388.89 g/mol
Exact Mass388.14
IUPAC Name7-(4-chlorophenyl)-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid
SMILESCC1=C(C)C(=O)C(C(CCCCCC(=O)O)c2ccc(Cl)cc2)=C(C)C1=O
InChIInChI=1S/C22H25ClO4/c1-13-14(2)22(27)20(15(3)21(13)26)18(7-5-4-6-8-19(24)25)16-9-11-17(23)12-10-16/h9-12,18H,4-8H2,1-3H3,(H,24,25)
InChIKeyHEPTWTBKLDTCTH-UHFFFAOYSA-N
XLogP5.26
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.89
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid?
The IUPAC name of 7-(4-chlorophenyl)-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid (CID 15616467) is 7-(4-chlorophenyl)-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid.
What is the SMILES notation for 7-(4-chlorophenyl)-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid?
The canonical SMILES for 7-(4-chlorophenyl)-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid is CC1=C(C)C(=O)C(C(CCCCCC(=O)O)c2ccc(Cl)cc2)=C(C)C1=O.
What is the InChIKey of 7-(4-chlorophenyl)-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid?
The InChIKey is HEPTWTBKLDTCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClO4/c1-13-14(2)22(27)20(15(3)21(13)26)18(7-5-4-6-8-19(24)25)16-9-11-17(23)12-10-16/h9-12,18H,4-8H2,1-3H3,(H,24,25).
What are the key properties of 7-(4-chlorophenyl)-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid?
7-(4-chlorophenyl)-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid has a molecular weight of 388.89 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid is sourced from PubChem (CID 15616467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).