3-(2-butoxyethoxycarbonyl)benzoic acid

C14H18O5 — CID 54097430

IUPAC3-(2-butoxyethoxycarbonyl)benzoic acid
SMILESCCCCOCCOC(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C14H18O5/c1-2-3-7-18-8-9-19-14(17)12-6-4-5-11(10-12)13(15)16/h4-6,10H,2-3,7-9H2,1H3,(H,15,16)
InChIKeyMYCMCYQVVCHYLE-UHFFFAOYSA-N
MW266.29 g/mol
LogP2.36
Rot. Bonds8

About 3-(2-butoxyethoxycarbonyl)benzoic acid

3-(2-butoxyethoxycarbonyl)benzoic acid (PubChem CID 54097430) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is 3-(2-butoxyethoxycarbonyl)benzoic acid.

Molecular Properties

Compound Name3-(2-butoxyethoxycarbonyl)benzoic acid
PubChem CID54097430
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name3-(2-butoxyethoxycarbonyl)benzoic acid
SMILESCCCCOCCOC(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C14H18O5/c1-2-3-7-18-8-9-19-14(17)12-6-4-5-11(10-12)13(15)16/h4-6,10H,2-3,7-9H2,1H3,(H,15,16)
InChIKeyMYCMCYQVVCHYLE-UHFFFAOYSA-N
XLogP2.36
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-nonoxyethyl benzoate
CID 140608587
3-[4-(3-carboxybenzoyl)oxybutoxycarbonyl]benzoic acid
CID 22226160
3-(3-nonoxycarbonylbenzoyl)oxycarbonylbenzoic acid
CID 146318577
2-decoxyethyl 3-butylbenzoate
CID 140608717
3-[2-[3-[3-(3-prop-2-enoxypropoxy)propoxy]propoxy]ethoxycarbonyl]benzoic acid
CID 175525033
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
3-[5-(3-carboxybenzoyl)oxypentoxycarbonyl]benzoic acid
CID 70459829
5-(2-butoxyethoxy)pentyl 2-[4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxycarbonyl]-2-pyridinyl]pyridine-4-carboxylate
CID 159072867
2-butoxyethyl 3-sulfamoylbenzoate
CID 65382492
3-O-(2-methoxyethyl) 1-O-pentyl benzene-1,3-dicarboxylate
CID 91693964
3-[2-(4-carboxybenzoyl)oxyethoxycarbonyl]benzoic acid
CID 67316168
3-O-(2-methoxyethyl) 1-O-octyl benzene-1,3-dicarboxylate
CID 91693919

Frequently Asked Questions

What is the IUPAC name of 3-(2-butoxyethoxycarbonyl)benzoic acid?
The IUPAC name of 3-(2-butoxyethoxycarbonyl)benzoic acid (CID 54097430) is 3-(2-butoxyethoxycarbonyl)benzoic acid.
What is the SMILES notation for 3-(2-butoxyethoxycarbonyl)benzoic acid?
The canonical SMILES for 3-(2-butoxyethoxycarbonyl)benzoic acid is CCCCOCCOC(=O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-(2-butoxyethoxycarbonyl)benzoic acid?
The InChIKey is MYCMCYQVVCHYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5/c1-2-3-7-18-8-9-19-14(17)12-6-4-5-11(10-12)13(15)16/h4-6,10H,2-3,7-9H2,1H3,(H,15,16).
What are the key properties of 3-(2-butoxyethoxycarbonyl)benzoic acid?
3-(2-butoxyethoxycarbonyl)benzoic acid has a molecular weight of 266.29 g/mol, XLogP of 2.36, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-butoxyethoxycarbonyl)benzoic acid is sourced from PubChem (CID 54097430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).