6-butoxycarbonyl-2-(2,2-dimethylpropyl)-3-methylbenzoic acid

C18H26O4 — CID 69119220

IUPAC6-butoxycarbonyl-2-(2,2-dimethylpropyl)-3-methylbenzoic acid
SMILESCCCCOC(=O)c1ccc(C)c(CC(C)(C)C)c1C(=O)O
InChIInChI=1S/C18H26O4/c1-6-7-10-22-17(21)13-9-8-12(2)14(11-18(3,4)5)15(13)16(19)20/h8-9H,6-7,10-11H2,1-5H3,(H,19,20)
InChIKeyJBPHGKBUKASHLC-UHFFFAOYSA-N
MW306.40 g/mol
LogP4.24
Rot. Bonds6

About 6-butoxycarbonyl-2-(2,2-dimethylpropyl)-3-methylbenzoic acid

6-butoxycarbonyl-2-(2,2-dimethylpropyl)-3-methylbenzoic acid (PubChem CID 69119220) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is 6-butoxycarbonyl-2-(2,2-dimethylpropyl)-3-methylbenzoic acid.

Molecular Properties

Compound Name6-butoxycarbonyl-2-(2,2-dimethylpropyl)-3-methylbenzoic acid
PubChem CID69119220
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name6-butoxycarbonyl-2-(2,2-dimethylpropyl)-3-methylbenzoic acid
SMILESCCCCOC(=O)c1ccc(C)c(CC(C)(C)C)c1C(=O)O
InChIInChI=1S/C18H26O4/c1-6-7-10-22-17(21)13-9-8-12(2)14(11-18(3,4)5)15(13)16(19)20/h8-9H,6-7,10-11H2,1-5H3,(H,19,20)
InChIKeyJBPHGKBUKASHLC-UHFFFAOYSA-N
XLogP4.24
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2-dimethylpropyl)-6-ethoxycarbonyl-3-fluorobenzoic acid
CID 69124985
4-octadecoxycarbonylbenzene-1,2,3-tricarboxylic acid
CID 141143977
2-butyl-3-tert-butyl-6-ethoxycarbonylbenzoic acid
CID 69119074
3-(2,2-dimethylpropyl)-6-ethoxycarbonyl-2-fluorobenzoic acid
CID 69119210
butyl 4-amino-2-methylbenzoate
CID 45089758
tetraundecyl benzene-1,2,3,4-tetracarboxylate
CID 141409401
tetraoctyl benzene-1,2,3,4-tetracarboxylate
CID 68783223
2-butyl-6-ethoxycarbonyl-3-fluorobenzoic acid
CID 69119792
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
3-heptadecyl-4-methylphthalic acid
CID 69470656
3-octoxycarbonylphthalic acid
CID 141109904
1-O-butyl 2-O-tert-butyl benzene-1,2-dicarboxylate
CID 154264600

Frequently Asked Questions

What is the IUPAC name of 6-butoxycarbonyl-2-(2,2-dimethylpropyl)-3-methylbenzoic acid?
The IUPAC name of 6-butoxycarbonyl-2-(2,2-dimethylpropyl)-3-methylbenzoic acid (CID 69119220) is 6-butoxycarbonyl-2-(2,2-dimethylpropyl)-3-methylbenzoic acid.
What is the SMILES notation for 6-butoxycarbonyl-2-(2,2-dimethylpropyl)-3-methylbenzoic acid?
The canonical SMILES for 6-butoxycarbonyl-2-(2,2-dimethylpropyl)-3-methylbenzoic acid is CCCCOC(=O)c1ccc(C)c(CC(C)(C)C)c1C(=O)O.
What is the InChIKey of 6-butoxycarbonyl-2-(2,2-dimethylpropyl)-3-methylbenzoic acid?
The InChIKey is JBPHGKBUKASHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-6-7-10-22-17(21)13-9-8-12(2)14(11-18(3,4)5)15(13)16(19)20/h8-9H,6-7,10-11H2,1-5H3,(H,19,20).
What are the key properties of 6-butoxycarbonyl-2-(2,2-dimethylpropyl)-3-methylbenzoic acid?
6-butoxycarbonyl-2-(2,2-dimethylpropyl)-3-methylbenzoic acid has a molecular weight of 306.40 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butoxycarbonyl-2-(2,2-dimethylpropyl)-3-methylbenzoic acid is sourced from PubChem (CID 69119220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).