2-(6-butoxy-3-phenoxyhexoxy)carbonylbenzoic acid

C24H30O6 — CID 150643269

IUPAC2-(6-butoxy-3-phenoxyhexoxy)carbonylbenzoic acid
SMILESCCCCOCCCC(CCOC(=O)c1ccccc1C(=O)O)Oc1ccccc1
InChIInChI=1S/C24H30O6/c1-2-3-16-28-17-9-12-20(30-19-10-5-4-6-11-19)15-18-29-24(27)22-14-8-7-13-21(22)23(25)26/h4-8,10-11,13-14,20H,2-3,9,12,15-18H2,1H3,(H,25,26)
InChIKeyJAIXXBSDUXXBCT-UHFFFAOYSA-N
MW414.50 g/mol
LogP4.98
Rot. Bonds14

About 2-(6-butoxy-3-phenoxyhexoxy)carbonylbenzoic acid

2-(6-butoxy-3-phenoxyhexoxy)carbonylbenzoic acid (PubChem CID 150643269) has the molecular formula C24H30O6 and a molecular weight of 414.50 g/mol. Its IUPAC name is 2-(6-butoxy-3-phenoxyhexoxy)carbonylbenzoic acid.

Molecular Properties

Compound Name2-(6-butoxy-3-phenoxyhexoxy)carbonylbenzoic acid
PubChem CID150643269
Molecular FormulaC24H30O6
Molecular Weight414.50 g/mol
Exact Mass414.20
IUPAC Name2-(6-butoxy-3-phenoxyhexoxy)carbonylbenzoic acid
SMILESCCCCOCCCC(CCOC(=O)c1ccccc1C(=O)O)Oc1ccccc1
InChIInChI=1S/C24H30O6/c1-2-3-16-28-17-9-12-20(30-19-10-5-4-6-11-19)15-18-29-24(27)22-14-8-7-13-21(22)23(25)26/h4-8,10-11,13-14,20H,2-3,9,12,15-18H2,1H3,(H,25,26)
InChIKeyJAIXXBSDUXXBCT-UHFFFAOYSA-N
XLogP4.98
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 54.98
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-butoxycarbonylbenzoic acid;hydrate
CID 141267368
2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxycarbonyl]benzoic acid
CID 141493838
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CID 175367471
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
2-butoxycarbonylbenzoic acid;phenol
CID 159812371
2-(4-methylpentoxycarbonyl)benzoic acid
CID 22610620
bis(4-methylpentyl) benzene-1,2-dicarboxylate;dibutyl benzene-1,2-dicarboxylate
CID 160766825
dibutyl benzene-1,2-dicarboxylate
CID 69108201
ethene;2-octoxycarbonylbenzoic acid
CID 157320546
dibutyl benzene-1,2-dicarboxylate;2-(2-hydroxyethoxy)ethanol
CID 21326814
1-O-(2-butoxyethyl) 2-O-trimethylsilyl benzene-1,2-dicarboxylate
CID 91735685
1-butoxybutane;2-hydroxybenzoic acid
CID 160692059

Frequently Asked Questions

What is the IUPAC name of 2-(6-butoxy-3-phenoxyhexoxy)carbonylbenzoic acid?
The IUPAC name of 2-(6-butoxy-3-phenoxyhexoxy)carbonylbenzoic acid (CID 150643269) is 2-(6-butoxy-3-phenoxyhexoxy)carbonylbenzoic acid.
What is the SMILES notation for 2-(6-butoxy-3-phenoxyhexoxy)carbonylbenzoic acid?
The canonical SMILES for 2-(6-butoxy-3-phenoxyhexoxy)carbonylbenzoic acid is CCCCOCCCC(CCOC(=O)c1ccccc1C(=O)O)Oc1ccccc1.
What is the InChIKey of 2-(6-butoxy-3-phenoxyhexoxy)carbonylbenzoic acid?
The InChIKey is JAIXXBSDUXXBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O6/c1-2-3-16-28-17-9-12-20(30-19-10-5-4-6-11-19)15-18-29-24(27)22-14-8-7-13-21(22)23(25)26/h4-8,10-11,13-14,20H,2-3,9,12,15-18H2,1H3,(H,25,26).
What are the key properties of 2-(6-butoxy-3-phenoxyhexoxy)carbonylbenzoic acid?
2-(6-butoxy-3-phenoxyhexoxy)carbonylbenzoic acid has a molecular weight of 414.50 g/mol, XLogP of 4.98, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-butoxy-3-phenoxyhexoxy)carbonylbenzoic acid is sourced from PubChem (CID 150643269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).