5-butan-2-yloxycarbonyl-2,4-dimethoxy-3-pentan-3-yloxybenzoic acid

C19H28O7 — CID 87960871

IUPAC5-butan-2-yloxycarbonyl-2,4-dimethoxy-3-pentan-3-yloxybenzoic acid
SMILESCCC(C)OC(=O)c1cc(C(=O)O)c(OC)c(OC(CC)CC)c1OC
InChIInChI=1S/C19H28O7/c1-7-11(4)25-19(22)14-10-13(18(20)21)15(23-5)17(16(14)24-6)26-12(8-2)9-3/h10-12H,7-9H2,1-6H3,(H,20,21)
InChIKeyBZEKHVHTWAOMJD-UHFFFAOYSA-N
MW368.43 g/mol
LogP3.92
Rot. Bonds10

About 5-butan-2-yloxycarbonyl-2,4-dimethoxy-3-pentan-3-yloxybenzoic acid

5-butan-2-yloxycarbonyl-2,4-dimethoxy-3-pentan-3-yloxybenzoic acid (PubChem CID 87960871) has the molecular formula C19H28O7 and a molecular weight of 368.43 g/mol. Its IUPAC name is 5-butan-2-yloxycarbonyl-2,4-dimethoxy-3-pentan-3-yloxybenzoic acid.

Molecular Properties

Compound Name5-butan-2-yloxycarbonyl-2,4-dimethoxy-3-pentan-3-yloxybenzoic acid
PubChem CID87960871
Molecular FormulaC19H28O7
Molecular Weight368.43 g/mol
Exact Mass368.18
IUPAC Name5-butan-2-yloxycarbonyl-2,4-dimethoxy-3-pentan-3-yloxybenzoic acid
SMILESCCC(C)OC(=O)c1cc(C(=O)O)c(OC)c(OC(CC)CC)c1OC
InChIInChI=1S/C19H28O7/c1-7-11(4)25-19(22)14-10-13(18(20)21)15(23-5)17(16(14)24-6)26-12(8-2)9-3/h10-12H,7-9H2,1-6H3,(H,20,21)
InChIKeyBZEKHVHTWAOMJD-UHFFFAOYSA-N
XLogP3.92
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-3-methoxy-2-pentan-3-yloxybenzoic acid
CID 104665804
2-butan-2-yloxycarbonyl-3,4,5,6-tetradeuteriobenzoic acid
CID 169444232
2-butan-2-yloxycarbonyl-5-nitrobenzoic acid
CID 70631591
3-chloro-2-pentan-3-yloxybenzoic acid
CID 112612073
dibutan-2-yl 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate
CID 169438158
butan-2-yl 2-phenylmethoxybenzoate
CID 82186245
(4-butan-2-yloxycarbonylphenyl) 4-methoxybenzoate
CID 144581628
[(2S)-butan-2-yl] 6-methyl-2-oxo-1H-quinoline-4-carboxylate
CID 26870444
2-(8-methylnonan-3-yloxycarbonyl)benzoic acid
CID 54148772
2-butan-2-yloxy-5-methylbenzoic acid
CID 61379818
3-butan-2-yloxy-2-methylbenzoic acid
CID 69219357
2-butan-2-yloxycarbonyl-6-nitrobenzoic acid
CID 67718715

Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yloxycarbonyl-2,4-dimethoxy-3-pentan-3-yloxybenzoic acid?
The IUPAC name of 5-butan-2-yloxycarbonyl-2,4-dimethoxy-3-pentan-3-yloxybenzoic acid (CID 87960871) is 5-butan-2-yloxycarbonyl-2,4-dimethoxy-3-pentan-3-yloxybenzoic acid.
What is the SMILES notation for 5-butan-2-yloxycarbonyl-2,4-dimethoxy-3-pentan-3-yloxybenzoic acid?
The canonical SMILES for 5-butan-2-yloxycarbonyl-2,4-dimethoxy-3-pentan-3-yloxybenzoic acid is CCC(C)OC(=O)c1cc(C(=O)O)c(OC)c(OC(CC)CC)c1OC.
What is the InChIKey of 5-butan-2-yloxycarbonyl-2,4-dimethoxy-3-pentan-3-yloxybenzoic acid?
The InChIKey is BZEKHVHTWAOMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O7/c1-7-11(4)25-19(22)14-10-13(18(20)21)15(23-5)17(16(14)24-6)26-12(8-2)9-3/h10-12H,7-9H2,1-6H3,(H,20,21).
What are the key properties of 5-butan-2-yloxycarbonyl-2,4-dimethoxy-3-pentan-3-yloxybenzoic acid?
5-butan-2-yloxycarbonyl-2,4-dimethoxy-3-pentan-3-yloxybenzoic acid has a molecular weight of 368.43 g/mol, XLogP of 3.92, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yloxycarbonyl-2,4-dimethoxy-3-pentan-3-yloxybenzoic acid is sourced from PubChem (CID 87960871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).