4-[6-(oxolan-2-ylmethylamino)hexoxy]benzoic acid

C18H27NO4 — CID 4829898

IUPAC4-[6-(oxolan-2-ylmethylamino)hexoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCCCCCNCC2CCCO2)cc1
InChIInChI=1S/C18H27NO4/c20-18(21)15-7-9-16(10-8-15)22-12-4-2-1-3-11-19-14-17-6-5-13-23-17/h7-10,17,19H,1-6,11-14H2,(H,20,21)
InChIKeyUGXIIHHWIALHII-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.09
Rot. Bonds11

About 4-[6-(oxolan-2-ylmethylamino)hexoxy]benzoic acid

4-[6-(oxolan-2-ylmethylamino)hexoxy]benzoic acid (PubChem CID 4829898) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is 4-[6-(oxolan-2-ylmethylamino)hexoxy]benzoic acid.

Molecular Properties

Compound Name4-[6-(oxolan-2-ylmethylamino)hexoxy]benzoic acid
PubChem CID4829898
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name4-[6-(oxolan-2-ylmethylamino)hexoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCCCCCNCC2CCCO2)cc1
InChIInChI=1S/C18H27NO4/c20-18(21)15-7-9-16(10-8-15)22-12-4-2-1-3-11-19-14-17-6-5-13-23-17/h7-10,17,19H,1-6,11-14H2,(H,20,21)
InChIKeyUGXIIHHWIALHII-UHFFFAOYSA-N
XLogP3.09
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(4-fluorophenoxy)-N-(oxolan-2-ylmethyl)hexan-1-amine
CID 3765371
4-[2-(oxolan-2-ylmethoxy)ethoxy]benzoic acid
CID 43532303
4-(2,6-dimethoxyphenoxy)-N-(oxolan-2-ylmethyl)butan-1-amine;oxalic acid
CID 2923735
2-(oxolan-2-ylmethylamino)-N-(2-phenoxyethyl)acetamide
CID 119684520
4-(oxolan-2-ylmethylsulfamoyl)-N-(4-phenoxybutyl)benzamide
CID 24552448
methyl 4-[3-(oxolan-2-yl)propoxy]benzoate
CID 65158529
4-butoxybenzoic acid;(2S)-oxolane-2-carboxylic acid
CID 70198065
4-(oxan-2-ylmethylamino)butanoic acid
CID 43473562
N-[[4-(2-methoxyethoxy)phenyl]methyl]-1-(oxolan-2-yl)methanamine
CID 54797689
2-(3,4-difluorophenoxy)-N-(oxolan-2-ylmethyl)ethanamine
CID 62598927
2-[(4-heptoxybenzoyl)amino]-N-(oxolan-2-ylmethyl)benzamide
CID 4950696
1-[2-(4-methylphenoxy)ethyl]-3-(oxolan-2-ylmethyl)urea
CID 47133756

Frequently Asked Questions

What is the IUPAC name of 4-[6-(oxolan-2-ylmethylamino)hexoxy]benzoic acid?
The IUPAC name of 4-[6-(oxolan-2-ylmethylamino)hexoxy]benzoic acid (CID 4829898) is 4-[6-(oxolan-2-ylmethylamino)hexoxy]benzoic acid.
What is the SMILES notation for 4-[6-(oxolan-2-ylmethylamino)hexoxy]benzoic acid?
The canonical SMILES for 4-[6-(oxolan-2-ylmethylamino)hexoxy]benzoic acid is O=C(O)c1ccc(OCCCCCCNCC2CCCO2)cc1.
What is the InChIKey of 4-[6-(oxolan-2-ylmethylamino)hexoxy]benzoic acid?
The InChIKey is UGXIIHHWIALHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4/c20-18(21)15-7-9-16(10-8-15)22-12-4-2-1-3-11-19-14-17-6-5-13-23-17/h7-10,17,19H,1-6,11-14H2,(H,20,21).
What are the key properties of 4-[6-(oxolan-2-ylmethylamino)hexoxy]benzoic acid?
4-[6-(oxolan-2-ylmethylamino)hexoxy]benzoic acid has a molecular weight of 321.42 g/mol, XLogP of 3.09, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(oxolan-2-ylmethylamino)hexoxy]benzoic acid is sourced from PubChem (CID 4829898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).