2-[(4-decyl-2,6,13,17-tetraoxatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-4-yl)oxy]acetic acid

C30H42O7 — CID 14747267

IUPAC2-[(4-decyl-2,6,13,17-tetraoxatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-4-yl)oxy]acetic acid
SMILESCCCCCCCCCCC1(OCC(=O)O)COc2ccccc2OCCCOc2ccccc2OC1
InChIInChI=1S/C30H42O7/c1-2-3-4-5-6-7-8-13-19-30(37-22-29(31)32)23-35-27-17-11-9-15-25(27)33-20-14-21-34-26-16-10-12-18-28(26)36-24-30/h9-12,15-18H,2-8,13-14,19-24H2,1H3,(H,31,32)
InChIKeyZGSFWRQWYLIRSF-UHFFFAOYSA-N
MW514.66 g/mol
LogP6.68
Rot. Bonds12

About 2-[(4-decyl-2,6,13,17-tetraoxatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-4-yl)oxy]acetic acid

2-[(4-decyl-2,6,13,17-tetraoxatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-4-yl)oxy]acetic acid (PubChem CID 14747267) has the molecular formula C30H42O7 and a molecular weight of 514.66 g/mol. Its IUPAC name is 2-[(4-decyl-2,6,13,17-tetraoxatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-4-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[(4-decyl-2,6,13,17-tetraoxatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-4-yl)oxy]acetic acid
PubChem CID14747267
Molecular FormulaC30H42O7
Molecular Weight514.66 g/mol
Exact Mass514.29
IUPAC Name2-[(4-decyl-2,6,13,17-tetraoxatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-4-yl)oxy]acetic acid
SMILESCCCCCCCCCCC1(OCC(=O)O)COc2ccccc2OCCCOc2ccccc2OC1
InChIInChI=1S/C30H42O7/c1-2-3-4-5-6-7-8-13-19-30(37-22-29(31)32)23-35-27-17-11-9-15-25(27)33-20-14-21-34-26-16-10-12-18-28(26)36-24-30/h9-12,15-18H,2-8,13-14,19-24H2,1H3,(H,31,32)
InChIKeyZGSFWRQWYLIRSF-UHFFFAOYSA-N
XLogP6.68
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.66
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(4-decyl-2,6,13,17-tetraoxatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-4-yl)oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-decyl-2,6,13,17-tetraoxatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-4-yl)oxy]acetic acid?
The IUPAC name of 2-[(4-decyl-2,6,13,17-tetraoxatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-4-yl)oxy]acetic acid (CID 14747267) is 2-[(4-decyl-2,6,13,17-tetraoxatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-4-yl)oxy]acetic acid.
What is the SMILES notation for 2-[(4-decyl-2,6,13,17-tetraoxatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-4-yl)oxy]acetic acid?
The canonical SMILES for 2-[(4-decyl-2,6,13,17-tetraoxatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-4-yl)oxy]acetic acid is CCCCCCCCCCC1(OCC(=O)O)COc2ccccc2OCCCOc2ccccc2OC1.
What is the InChIKey of 2-[(4-decyl-2,6,13,17-tetraoxatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-4-yl)oxy]acetic acid?
The InChIKey is ZGSFWRQWYLIRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42O7/c1-2-3-4-5-6-7-8-13-19-30(37-22-29(31)32)23-35-27-17-11-9-15-25(27)33-20-14-21-34-26-16-10-12-18-28(26)36-24-30/h9-12,15-18H,2-8,13-14,19-24H2,1H3,(H,31,32).
What are the key properties of 2-[(4-decyl-2,6,13,17-tetraoxatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-4-yl)oxy]acetic acid?
2-[(4-decyl-2,6,13,17-tetraoxatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-4-yl)oxy]acetic acid has a molecular weight of 514.66 g/mol, XLogP of 6.68, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-decyl-2,6,13,17-tetraoxatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-4-yl)oxy]acetic acid is sourced from PubChem (CID 14747267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).