4-butyl-2-[2-ethoxycarbonyloxy-4,6-di(propan-2-yl)phenyl]benzoic acid

C26H34O5 — CID 141390329

IUPAC4-butyl-2-[2-ethoxycarbonyloxy-4,6-di(propan-2-yl)phenyl]benzoic acid
SMILESCCCCc1ccc(C(=O)O)c(-c2c(OC(=O)OCC)cc(C(C)C)cc2C(C)C)c1
InChIInChI=1S/C26H34O5/c1-7-9-10-18-11-12-20(25(27)28)22(13-18)24-21(17(5)6)14-19(16(3)4)15-23(24)31-26(29)30-8-2/h11-17H,7-10H2,1-6H3,(H,27,28)
InChIKeyJGSKVEMICALRLP-UHFFFAOYSA-N
MW426.55 g/mol
LogP7.18
Rot. Bonds9

About 4-butyl-2-[2-ethoxycarbonyloxy-4,6-di(propan-2-yl)phenyl]benzoic acid

4-butyl-2-[2-ethoxycarbonyloxy-4,6-di(propan-2-yl)phenyl]benzoic acid (PubChem CID 141390329) has the molecular formula C26H34O5 and a molecular weight of 426.55 g/mol. Its IUPAC name is 4-butyl-2-[2-ethoxycarbonyloxy-4,6-di(propan-2-yl)phenyl]benzoic acid.

Molecular Properties

Compound Name4-butyl-2-[2-ethoxycarbonyloxy-4,6-di(propan-2-yl)phenyl]benzoic acid
PubChem CID141390329
Molecular FormulaC26H34O5
Molecular Weight426.55 g/mol
Exact Mass426.24
IUPAC Name4-butyl-2-[2-ethoxycarbonyloxy-4,6-di(propan-2-yl)phenyl]benzoic acid
SMILESCCCCc1ccc(C(=O)O)c(-c2c(OC(=O)OCC)cc(C(C)C)cc2C(C)C)c1
InChIInChI=1S/C26H34O5/c1-7-9-10-18-11-12-20(25(27)28)22(13-18)24-21(17(5)6)14-19(16(3)4)15-23(24)31-26(29)30-8-2/h11-17H,7-10H2,1-6H3,(H,27,28)
InChIKeyJGSKVEMICALRLP-UHFFFAOYSA-N
XLogP7.18
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.55
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-ethoxycarbonyloxy-4,6-di(propan-2-yl)phenyl]benzoic acid
CID 141390410
4-heptyl-2-[4-(2-methylbutyl)phenyl]benzoic acid
CID 137367489
diethyl 2-(4-butylphenyl)propanedioate
CID 14527868
4-butyl-2-hydroxybenzoic acid
CID 14895249
ethyl (5-methyl-2-propan-2-ylphenyl) carbonate
CID 162444144
5-butyl-2-(ethoxycarbonylamino)benzoic acid
CID 19845690
2-[4-(4-butylphenyl)phenyl]-4-(difluoromethoxy)benzoic acid
CID 67865739
4-hexadecyl-2-methylbenzoic acid
CID 57019926
2-bromo-4-pentylbenzoic acid
CID 15327817
ethyl (4-pentylphenyl) carbonate
CID 118690159
bis(2-methylpropyl) 4-butylbenzene-1,2-dicarboxylate
CID 23502202
1-(3-aminopropyl)-3-butyl-2-methyl-5-propan-2-ylindole-7-carboxylic acid
CID 83964669

Frequently Asked Questions

What is the IUPAC name of 4-butyl-2-[2-ethoxycarbonyloxy-4,6-di(propan-2-yl)phenyl]benzoic acid?
The IUPAC name of 4-butyl-2-[2-ethoxycarbonyloxy-4,6-di(propan-2-yl)phenyl]benzoic acid (CID 141390329) is 4-butyl-2-[2-ethoxycarbonyloxy-4,6-di(propan-2-yl)phenyl]benzoic acid.
What is the SMILES notation for 4-butyl-2-[2-ethoxycarbonyloxy-4,6-di(propan-2-yl)phenyl]benzoic acid?
The canonical SMILES for 4-butyl-2-[2-ethoxycarbonyloxy-4,6-di(propan-2-yl)phenyl]benzoic acid is CCCCc1ccc(C(=O)O)c(-c2c(OC(=O)OCC)cc(C(C)C)cc2C(C)C)c1.
What is the InChIKey of 4-butyl-2-[2-ethoxycarbonyloxy-4,6-di(propan-2-yl)phenyl]benzoic acid?
The InChIKey is JGSKVEMICALRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O5/c1-7-9-10-18-11-12-20(25(27)28)22(13-18)24-21(17(5)6)14-19(16(3)4)15-23(24)31-26(29)30-8-2/h11-17H,7-10H2,1-6H3,(H,27,28).
What are the key properties of 4-butyl-2-[2-ethoxycarbonyloxy-4,6-di(propan-2-yl)phenyl]benzoic acid?
4-butyl-2-[2-ethoxycarbonyloxy-4,6-di(propan-2-yl)phenyl]benzoic acid has a molecular weight of 426.55 g/mol, XLogP of 7.18, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-2-[2-ethoxycarbonyloxy-4,6-di(propan-2-yl)phenyl]benzoic acid is sourced from PubChem (CID 141390329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).