2-[(4-decyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]acetic acid

C31H44O8 — CID 14747268

IUPAC2-[(4-decyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]acetic acid
SMILESCCCCCCCCCCC1(OCC(=O)O)COc2ccccc2OCCOCCOc2ccccc2OC1
InChIInChI=1S/C31H44O8/c1-2-3-4-5-6-7-8-13-18-31(39-23-30(32)33)24-37-28-16-11-9-14-26(28)35-21-19-34-20-22-36-27-15-10-12-17-29(27)38-25-31/h9-12,14-17H,2-8,13,18-25H2,1H3,(H,32,33)
InChIKeyNMFDFLQCCMZBFJ-UHFFFAOYSA-N
MW544.69 g/mol
LogP6.30
Rot. Bonds12

About 2-[(4-decyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]acetic acid

2-[(4-decyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]acetic acid (PubChem CID 14747268) has the molecular formula C31H44O8 and a molecular weight of 544.69 g/mol. Its IUPAC name is 2-[(4-decyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[(4-decyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]acetic acid
PubChem CID14747268
Molecular FormulaC31H44O8
Molecular Weight544.69 g/mol
Exact Mass544.30
IUPAC Name2-[(4-decyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]acetic acid
SMILESCCCCCCCCCCC1(OCC(=O)O)COc2ccccc2OCCOCCOc2ccccc2OC1
InChIInChI=1S/C31H44O8/c1-2-3-4-5-6-7-8-13-18-31(39-23-30(32)33)24-37-28-16-11-9-14-26(28)35-21-19-34-20-22-36-27-15-10-12-17-29(27)38-25-31/h9-12,14-17H,2-8,13,18-25H2,1H3,(H,32,33)
InChIKeyNMFDFLQCCMZBFJ-UHFFFAOYSA-N
XLogP6.30
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.69
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(4-decyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-decyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]acetic acid?
The IUPAC name of 2-[(4-decyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]acetic acid (CID 14747268) is 2-[(4-decyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]acetic acid.
What is the SMILES notation for 2-[(4-decyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]acetic acid?
The canonical SMILES for 2-[(4-decyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]acetic acid is CCCCCCCCCCC1(OCC(=O)O)COc2ccccc2OCCOCCOc2ccccc2OC1.
What is the InChIKey of 2-[(4-decyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]acetic acid?
The InChIKey is NMFDFLQCCMZBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44O8/c1-2-3-4-5-6-7-8-13-18-31(39-23-30(32)33)24-37-28-16-11-9-14-26(28)35-21-19-34-20-22-36-27-15-10-12-17-29(27)38-25-31/h9-12,14-17H,2-8,13,18-25H2,1H3,(H,32,33).
What are the key properties of 2-[(4-decyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]acetic acid?
2-[(4-decyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]acetic acid has a molecular weight of 544.69 g/mol, XLogP of 6.30, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-decyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]acetic acid is sourced from PubChem (CID 14747268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).