3-[1,8-bis(ethenoxy)octan-4-yloxycarbonyl]benzoic acid

C20H26O6 — CID 118453631

IUPAC3-[1,8-bis(ethenoxy)octan-4-yloxycarbonyl]benzoic acid
SMILESC=COCCCCC(CCCOC=C)OC(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C20H26O6/c1-3-24-13-6-5-11-18(12-8-14-25-4-2)26-20(23)17-10-7-9-16(15-17)19(21)22/h3-4,7,9-10,15,18H,1-2,5-6,8,11-14H2,(H,21,22)
InChIKeyACFALWOTWHZYSQ-UHFFFAOYSA-N
MW362.42 g/mol
LogP4.18
Rot. Bonds14

About 3-[1,8-bis(ethenoxy)octan-4-yloxycarbonyl]benzoic acid

3-[1,8-bis(ethenoxy)octan-4-yloxycarbonyl]benzoic acid (PubChem CID 118453631) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is 3-[1,8-bis(ethenoxy)octan-4-yloxycarbonyl]benzoic acid.

Molecular Properties

Compound Name3-[1,8-bis(ethenoxy)octan-4-yloxycarbonyl]benzoic acid
PubChem CID118453631
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Name3-[1,8-bis(ethenoxy)octan-4-yloxycarbonyl]benzoic acid
SMILESC=COCCCCC(CCCOC=C)OC(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C20H26O6/c1-3-24-13-6-5-11-18(12-8-14-25-4-2)26-20(23)17-10-7-9-16(15-17)19(21)22/h3-4,7,9-10,15,18H,1-2,5-6,8,11-14H2,(H,21,22)
InChIKeyACFALWOTWHZYSQ-UHFFFAOYSA-N
XLogP4.18
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[1,8-bis(ethenoxy)octan-4-yloxycarbonyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[1,8-bis(ethenoxy)octan-4-yloxycarbonyl]benzoic acid
CID 118453641
3-(2,12-dimethyltridecan-6-yloxycarbonyl)benzoic acid
CID 162373953
3-tridecan-4-yloxycarbonylbenzoic acid
CID 69419803
3-(1,3-dihydroxypropan-2-yloxycarbonyl)benzoic acid
CID 18916248
3-O-(4-ethenoxybutyl) 1-O-methyl benzene-1,3-dicarboxylate
CID 143811775
3-[4-(3-carboxybenzoyl)oxybutoxycarbonyl]benzoic acid
CID 22226160
3-[5-(3-carboxybenzoyl)oxypentoxycarbonyl]benzoic acid
CID 70459829
3-(10-methylundecoxycarbonyl)benzoic acid
CID 162373952
3-[2-[3-[3-(3-prop-2-enoxypropoxy)propoxy]propoxy]ethoxycarbonyl]benzoic acid
CID 175525033
1,7-dihydroxyheptan-3-yl benzoate
CID 174653580
3-O-heptan-3-yl 1-O-tridecyl benzene-1,3-dicarboxylate
CID 91724730
3-O-heptan-3-yl 1-O-pentadecyl benzene-1,3-dicarboxylate
CID 91724744

Frequently Asked Questions

What is the IUPAC name of 3-[1,8-bis(ethenoxy)octan-4-yloxycarbonyl]benzoic acid?
The IUPAC name of 3-[1,8-bis(ethenoxy)octan-4-yloxycarbonyl]benzoic acid (CID 118453631) is 3-[1,8-bis(ethenoxy)octan-4-yloxycarbonyl]benzoic acid.
What is the SMILES notation for 3-[1,8-bis(ethenoxy)octan-4-yloxycarbonyl]benzoic acid?
The canonical SMILES for 3-[1,8-bis(ethenoxy)octan-4-yloxycarbonyl]benzoic acid is C=COCCCCC(CCCOC=C)OC(=O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[1,8-bis(ethenoxy)octan-4-yloxycarbonyl]benzoic acid?
The InChIKey is ACFALWOTWHZYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O6/c1-3-24-13-6-5-11-18(12-8-14-25-4-2)26-20(23)17-10-7-9-16(15-17)19(21)22/h3-4,7,9-10,15,18H,1-2,5-6,8,11-14H2,(H,21,22).
What are the key properties of 3-[1,8-bis(ethenoxy)octan-4-yloxycarbonyl]benzoic acid?
3-[1,8-bis(ethenoxy)octan-4-yloxycarbonyl]benzoic acid has a molecular weight of 362.42 g/mol, XLogP of 4.18, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,8-bis(ethenoxy)octan-4-yloxycarbonyl]benzoic acid is sourced from PubChem (CID 118453631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).