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

C20H26O6 — CID 118453641

IUPAC4-[1,8-bis(ethenoxy)octan-4-yloxycarbonyl]benzoic acid
SMILESC=COCCCCC(CCCOC=C)OC(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C20H26O6/c1-3-24-14-6-5-8-18(9-7-15-25-4-2)26-20(23)17-12-10-16(11-13-17)19(21)22/h3-4,10-13,18H,1-2,5-9,14-15H2,(H,21,22)
InChIKeyLZDQCNXEJXAKSE-UHFFFAOYSA-N
MW362.42 g/mol
LogP4.18
Rot. Bonds14

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

4-[1,8-bis(ethenoxy)octan-4-yloxycarbonyl]benzoic acid (PubChem CID 118453641) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is 4-[1,8-bis(ethenoxy)octan-4-yloxycarbonyl]benzoic acid.

Molecular Properties

Compound Name4-[1,8-bis(ethenoxy)octan-4-yloxycarbonyl]benzoic acid
PubChem CID118453641
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Name4-[1,8-bis(ethenoxy)octan-4-yloxycarbonyl]benzoic acid
SMILESC=COCCCCC(CCCOC=C)OC(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C20H26O6/c1-3-24-14-6-5-8-18(9-7-15-25-4-2)26-20(23)17-12-10-16(11-13-17)19(21)22/h3-4,10-13,18H,1-2,5-9,14-15H2,(H,21,22)
InChIKeyLZDQCNXEJXAKSE-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'}

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Related Compounds

3-[1,8-bis(ethenoxy)octan-4-yloxycarbonyl]benzoic acid
CID 118453631
1,7-dihydroxyheptan-3-yl benzoate
CID 174653580
4-(2-ethenoxyethoxy)benzoic acid
CID 15390034
bis(1,8-dihydroxyoctan-2-yl) benzene-1,4-dicarboxylate
CID 70212001
4-[1,9-bis(ethenoxy)-5-(3-ethenoxypropyl)nonan-5-yl]oxycarbonylbenzene-1,3-dicarboxylic acid
CID 66897152
4-but-3-en-2-yloxycarbonylbenzoic acid
CID 54316715
3-(2,12-dimethyltridecan-6-yloxycarbonyl)benzoic acid
CID 162373953
3-tridecan-4-yloxycarbonylbenzoic acid
CID 69419803
2-hexadecan-8-yloxycarbonylterephthalic acid
CID 67228462
bis(4-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid);zinc
CID 59502826
decan-4-yl benzoate
CID 13141769
tridecan-5-yl 4-bromobenzoate
CID 603242

Frequently Asked Questions

What is the IUPAC name of 4-[1,8-bis(ethenoxy)octan-4-yloxycarbonyl]benzoic acid?
The IUPAC name of 4-[1,8-bis(ethenoxy)octan-4-yloxycarbonyl]benzoic acid (CID 118453641) is 4-[1,8-bis(ethenoxy)octan-4-yloxycarbonyl]benzoic acid.
What is the SMILES notation for 4-[1,8-bis(ethenoxy)octan-4-yloxycarbonyl]benzoic acid?
The canonical SMILES for 4-[1,8-bis(ethenoxy)octan-4-yloxycarbonyl]benzoic acid is C=COCCCCC(CCCOC=C)OC(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[1,8-bis(ethenoxy)octan-4-yloxycarbonyl]benzoic acid?
The InChIKey is LZDQCNXEJXAKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O6/c1-3-24-14-6-5-8-18(9-7-15-25-4-2)26-20(23)17-12-10-16(11-13-17)19(21)22/h3-4,10-13,18H,1-2,5-9,14-15H2,(H,21,22).
What are the key properties of 4-[1,8-bis(ethenoxy)octan-4-yloxycarbonyl]benzoic acid?
4-[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 4-[1,8-bis(ethenoxy)octan-4-yloxycarbonyl]benzoic acid is sourced from PubChem (CID 118453641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).