5-butoxycarbonyl-1-methylcyclohexa-2,4-diene-1-carboxylic acid;3,4,5-trihydroxybenzoic acid

C20H24O9 — CID 174672609

IUPAC5-butoxycarbonyl-1-methylcyclohexa-2,4-diene-1-carboxylic acid;3,4,5-trihydroxybenzoic acid
SMILESCCCCOC(=O)C1=CC=CC(C)(C(=O)O)C1.O=C(O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C13H18O4.C7H6O5/c1-3-4-8-17-11(14)10-6-5-7-13(2,9-10)12(15)16;8-4-1-3(7(11)12)2-5(9)6(4)10/h5-7H,3-4,8-9H2,1-2H3,(H,15,16);1-2,8-10H,(H,11,12)
InChIKeyIXCZWLFXEMGRLK-UHFFFAOYSA-N
MW408.40 g/mol
LogP2.81
Rot. Bonds6

About 5-butoxycarbonyl-1-methylcyclohexa-2,4-diene-1-carboxylic acid;3,4,5-trihydroxybenzoic acid

5-butoxycarbonyl-1-methylcyclohexa-2,4-diene-1-carboxylic acid;3,4,5-trihydroxybenzoic acid (PubChem CID 174672609) has the molecular formula C20H24O9 and a molecular weight of 408.40 g/mol. Its IUPAC name is 5-butoxycarbonyl-1-methylcyclohexa-2,4-diene-1-carboxylic acid;3,4,5-trihydroxybenzoic acid.

Molecular Properties

Compound Name5-butoxycarbonyl-1-methylcyclohexa-2,4-diene-1-carboxylic acid;3,4,5-trihydroxybenzoic acid
PubChem CID174672609
Molecular FormulaC20H24O9
Molecular Weight408.40 g/mol
Exact Mass408.14
IUPAC Name5-butoxycarbonyl-1-methylcyclohexa-2,4-diene-1-carboxylic acid;3,4,5-trihydroxybenzoic acid
SMILESCCCCOC(=O)C1=CC=CC(C)(C(=O)O)C1.O=C(O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C13H18O4.C7H6O5/c1-3-4-8-17-11(14)10-6-5-7-13(2,9-10)12(15)16;8-4-1-3(7(11)12)2-5(9)6(4)10/h5-7H,3-4,8-9H2,1-2H3,(H,15,16);1-2,8-10H,(H,11,12)
InChIKeyIXCZWLFXEMGRLK-UHFFFAOYSA-N
XLogP2.81
TPSA161.59 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.40
LogP ≤ 52.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

heptane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 161283855
1-ethenoxybutane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174772432
1-bromoundecane;(1S)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174420956
nonacosyl 3,4,5-trihydroxybenzoate
CID 155658410
dodecan-1-ol;dodecyl 3,4,5-trihydroxybenzoate
CID 142060998
docosyl 3,4,5-trihydroxybenzoate;iron;octadecanoic acid
CID 88631477
6-(3,4,5-trihydroxybenzoyl)oxyhexyl 3,4,5-trihydroxybenzoate
CID 22895394
propyl 3,4,5-trihydroxybenzoate
CID 4947
hydron;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;hexafluorophosphate
CID 157267381
docosyl 3,4,5-trihydroxybenzoate;iron(2+);bis(octadecanoate)
CID 173397250
3,5-ditert-butyl-4-hydroxybenzoic acid;octyl 3,5-ditert-butyl-4-hydroxybenzoate
CID 175569279
dodecyl 3,4,5-trihydroxybenzoate;3,4,5-trihydroxy-2-octylbenzoic acid
CID 135284944

Frequently Asked Questions

What is the IUPAC name of 5-butoxycarbonyl-1-methylcyclohexa-2,4-diene-1-carboxylic acid;3,4,5-trihydroxybenzoic acid?
The IUPAC name of 5-butoxycarbonyl-1-methylcyclohexa-2,4-diene-1-carboxylic acid;3,4,5-trihydroxybenzoic acid (CID 174672609) is 5-butoxycarbonyl-1-methylcyclohexa-2,4-diene-1-carboxylic acid;3,4,5-trihydroxybenzoic acid.
What is the SMILES notation for 5-butoxycarbonyl-1-methylcyclohexa-2,4-diene-1-carboxylic acid;3,4,5-trihydroxybenzoic acid?
The canonical SMILES for 5-butoxycarbonyl-1-methylcyclohexa-2,4-diene-1-carboxylic acid;3,4,5-trihydroxybenzoic acid is CCCCOC(=O)C1=CC=CC(C)(C(=O)O)C1.O=C(O)c1cc(O)c(O)c(O)c1.
What is the InChIKey of 5-butoxycarbonyl-1-methylcyclohexa-2,4-diene-1-carboxylic acid;3,4,5-trihydroxybenzoic acid?
The InChIKey is IXCZWLFXEMGRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4.C7H6O5/c1-3-4-8-17-11(14)10-6-5-7-13(2,9-10)12(15)16;8-4-1-3(7(11)12)2-5(9)6(4)10/h5-7H,3-4,8-9H2,1-2H3,(H,15,16);1-2,8-10H,(H,11,12).
What are the key properties of 5-butoxycarbonyl-1-methylcyclohexa-2,4-diene-1-carboxylic acid;3,4,5-trihydroxybenzoic acid?
5-butoxycarbonyl-1-methylcyclohexa-2,4-diene-1-carboxylic acid;3,4,5-trihydroxybenzoic acid has a molecular weight of 408.40 g/mol, XLogP of 2.81, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxycarbonyl-1-methylcyclohexa-2,4-diene-1-carboxylic acid;3,4,5-trihydroxybenzoic acid is sourced from PubChem (CID 174672609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).