5-nonoxybenzene-1,3-dicarboxylic acid

C17H24O5 — CID 101082617

IUPAC5-nonoxybenzene-1,3-dicarboxylic acid
SMILESCCCCCCCCCOc1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C17H24O5/c1-2-3-4-5-6-7-8-9-22-15-11-13(16(18)19)10-14(12-15)17(20)21/h10-12H,2-9H2,1H3,(H,18,19)(H,20,21)
InChIKeyFPKLDXIFSDJHBG-UHFFFAOYSA-N
MW308.37 g/mol
LogP4.21
Rot. Bonds11

About 5-nonoxybenzene-1,3-dicarboxylic acid

5-nonoxybenzene-1,3-dicarboxylic acid (PubChem CID 101082617) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is 5-nonoxybenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-nonoxybenzene-1,3-dicarboxylic acid
PubChem CID101082617
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Name5-nonoxybenzene-1,3-dicarboxylic acid
SMILESCCCCCCCCCOc1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C17H24O5/c1-2-3-4-5-6-7-8-9-22-15-11-13(16(18)19)10-14(12-15)17(20)21/h10-12H,2-9H2,1H3,(H,18,19)(H,20,21)
InChIKeyFPKLDXIFSDJHBG-UHFFFAOYSA-N
XLogP4.21
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-hexoxy-5-(4-methylpentoxy)benzoic acid
CID 145448614
3-(2-methoxy-2-oxoethoxy)-5-octadecoxybenzoic acid
CID 19091781
5-hexoxypyridine-3-carboxylic acid
CID 63850317
1-[3,5-di(pentadecoxy)phenyl]ethanone
CID 70379796
3,5-di(pentadecoxy)benzamide
CID 69275649
ethane;4-octoxybenzoic acid
CID 144740890
3,4,5-tri(dotriacontoxy)benzoic acid
CID 175251089
6-octadecoxynaphthalene-2-carboxylic acid
CID 71245003
3-(3-heptoxypropoxy)benzoic acid
CID 63530132
3-decoxy-5-[6-(3,4-dihydroxyphenyl)hexoxy]benzoic acid
CID 18951538
methyl 3,5-di(nonoxy)benzoate
CID 69305989
methyl 3-pentadecoxy-5-undecoxybenzoate
CID 166142932

Frequently Asked Questions

What is the IUPAC name of 5-nonoxybenzene-1,3-dicarboxylic acid?
The IUPAC name of 5-nonoxybenzene-1,3-dicarboxylic acid (CID 101082617) is 5-nonoxybenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-nonoxybenzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-nonoxybenzene-1,3-dicarboxylic acid is CCCCCCCCCOc1cc(C(=O)O)cc(C(=O)O)c1.
What is the InChIKey of 5-nonoxybenzene-1,3-dicarboxylic acid?
The InChIKey is FPKLDXIFSDJHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O5/c1-2-3-4-5-6-7-8-9-22-15-11-13(16(18)19)10-14(12-15)17(20)21/h10-12H,2-9H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 5-nonoxybenzene-1,3-dicarboxylic acid?
5-nonoxybenzene-1,3-dicarboxylic acid has a molecular weight of 308.37 g/mol, XLogP of 4.21, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nonoxybenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 101082617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).