2,5-dibutoxy-4-carboxy-3,6-dimethylbenzoate

C18H25O6- — CID 58835602

IUPAC2,5-dibutoxy-4-carboxy-3,6-dimethylbenzoate
SMILESCCCCOc1c(C)c(C(=O)O)c(OCCCC)c(C)c1C(=O)[O-]
InChIInChI=1S/C18H26O6/c1-5-7-9-23-15-11(3)14(18(21)22)16(24-10-8-6-2)12(4)13(15)17(19)20/h5-10H2,1-4H3,(H,19,20)(H,21,22)/p-1
InChIKeyYPAALKYNDZZGPL-UHFFFAOYSA-M
MW337.39 g/mol
LogP2.72
Rot. Bonds10

About 2,5-dibutoxy-4-carboxy-3,6-dimethylbenzoate

2,5-dibutoxy-4-carboxy-3,6-dimethylbenzoate (PubChem CID 58835602) has the molecular formula C18H25O6- and a molecular weight of 337.39 g/mol. Its IUPAC name is 2,5-dibutoxy-4-carboxy-3,6-dimethylbenzoate.

Molecular Properties

Compound Name2,5-dibutoxy-4-carboxy-3,6-dimethylbenzoate
PubChem CID58835602
Molecular FormulaC18H25O6-
Molecular Weight337.39 g/mol
Exact Mass337.17
IUPAC Name2,5-dibutoxy-4-carboxy-3,6-dimethylbenzoate
SMILESCCCCOc1c(C)c(C(=O)O)c(OCCCC)c(C)c1C(=O)[O-]
InChIInChI=1S/C18H26O6/c1-5-7-9-23-15-11(3)14(18(21)22)16(24-10-8-6-2)12(4)13(15)17(19)20/h5-10H2,1-4H3,(H,19,20)(H,21,22)/p-1
InChIKeyYPAALKYNDZZGPL-UHFFFAOYSA-M
XLogP2.72
TPSA95.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,5-dimethyl-3,6-dipropoxyterephthalic acid
CID 58825396
4-butoxy-2,3,5,6-tetrafluorobenzoic acid
CID 4771143
5-butoxy-2,3,4-triethoxy-6-hydroxybenzoic acid
CID 87859355
2,3,4-triheptoxy-5-hexoxy-6-hydroxybenzoic acid
CID 87860666
2-hydroxy-4,5,6-tri(nonoxy)-3-pentoxybenzoic acid
CID 87860844
5-decoxy-2,3,4-trihexoxy-6-hydroxybenzoic acid
CID 87860478
2-heptyl-3,4-dihexoxy-5,6-dihydroxybenzoic acid
CID 87860140
3,4-dibutyl-2-hexoxy-5,6-dihydroxybenzoic acid
CID 87859140
2-hydroxy-3-nonoxy-4-nonyl-5,6-dipentoxybenzoic acid
CID 87860667
4,5-dihexoxy-2,3-dihydroxy-6-nonylbenzoic acid
CID 87859542
3,4-didecoxy-2-heptyl-5,6-dihydroxybenzoic acid
CID 87859692
2-hydroxy-3-nonoxy-4,5,6-tripropoxybenzoic acid
CID 87859914

Frequently Asked Questions

What is the IUPAC name of 2,5-dibutoxy-4-carboxy-3,6-dimethylbenzoate?
The IUPAC name of 2,5-dibutoxy-4-carboxy-3,6-dimethylbenzoate (CID 58835602) is 2,5-dibutoxy-4-carboxy-3,6-dimethylbenzoate.
What is the SMILES notation for 2,5-dibutoxy-4-carboxy-3,6-dimethylbenzoate?
The canonical SMILES for 2,5-dibutoxy-4-carboxy-3,6-dimethylbenzoate is CCCCOc1c(C)c(C(=O)O)c(OCCCC)c(C)c1C(=O)[O-].
What is the InChIKey of 2,5-dibutoxy-4-carboxy-3,6-dimethylbenzoate?
The InChIKey is YPAALKYNDZZGPL-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H26O6/c1-5-7-9-23-15-11(3)14(18(21)22)16(24-10-8-6-2)12(4)13(15)17(19)20/h5-10H2,1-4H3,(H,19,20)(H,21,22)/p-1.
What are the key properties of 2,5-dibutoxy-4-carboxy-3,6-dimethylbenzoate?
2,5-dibutoxy-4-carboxy-3,6-dimethylbenzoate has a molecular weight of 337.39 g/mol, XLogP of 2.72, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibutoxy-4-carboxy-3,6-dimethylbenzoate is sourced from PubChem (CID 58835602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).