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

C23H28O5 — CID 15622821

IUPAC7-(4-methoxyphenyl)-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid
SMILESCOc1ccc(C(CCCCCC(=O)O)C2=C(C)C(=O)C(C)=C(C)C2=O)cc1
InChIInChI=1S/C23H28O5/c1-14-15(2)23(27)21(16(3)22(14)26)19(8-6-5-7-9-20(24)25)17-10-12-18(28-4)13-11-17/h10-13,19H,5-9H2,1-4H3,(H,24,25)
InChIKeyPONNEIKKHXLZFT-UHFFFAOYSA-N
MW384.47 g/mol
LogP4.62
Rot. Bonds9

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

7-(4-methoxyphenyl)-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid (PubChem CID 15622821) has the molecular formula C23H28O5 and a molecular weight of 384.47 g/mol. Its IUPAC name is 7-(4-methoxyphenyl)-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid.

Molecular Properties

Compound Name7-(4-methoxyphenyl)-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid
PubChem CID15622821
Molecular FormulaC23H28O5
Molecular Weight384.47 g/mol
Exact Mass384.19
IUPAC Name7-(4-methoxyphenyl)-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid
SMILESCOc1ccc(C(CCCCCC(=O)O)C2=C(C)C(=O)C(C)=C(C)C2=O)cc1
InChIInChI=1S/C23H28O5/c1-14-15(2)23(27)21(16(3)22(14)26)19(8-6-5-7-9-20(24)25)17-10-12-18(28-4)13-11-17/h10-13,19H,5-9H2,1-4H3,(H,24,25)
InChIKeyPONNEIKKHXLZFT-UHFFFAOYSA-N
XLogP4.62
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

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3-(3,4-Dimethoxyphenyl)propionic acid
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Benzeneacetic acid, 4-ethoxy-
CID 78631
3-(p-Methoxyphenyl)propionic acid
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4,4'-Dimethoxydalbergione
CID 364106
1,3-Bis(4-methoxyphenyl)-1,3-propanedione
CID 87596

Frequently Asked Questions

What is the IUPAC name of 7-(4-methoxyphenyl)-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid?
The IUPAC name of 7-(4-methoxyphenyl)-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid (CID 15622821) is 7-(4-methoxyphenyl)-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid.
What is the SMILES notation for 7-(4-methoxyphenyl)-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid?
The canonical SMILES for 7-(4-methoxyphenyl)-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid is COc1ccc(C(CCCCCC(=O)O)C2=C(C)C(=O)C(C)=C(C)C2=O)cc1.
What is the InChIKey of 7-(4-methoxyphenyl)-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid?
The InChIKey is PONNEIKKHXLZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O5/c1-14-15(2)23(27)21(16(3)22(14)26)19(8-6-5-7-9-20(24)25)17-10-12-18(28-4)13-11-17/h10-13,19H,5-9H2,1-4H3,(H,24,25).
What are the key properties of 7-(4-methoxyphenyl)-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid?
7-(4-methoxyphenyl)-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid has a molecular weight of 384.47 g/mol, XLogP of 4.62, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methoxyphenyl)-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid is sourced from PubChem (CID 15622821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).