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

C36H54O7 — CID 10769865

IUPAC2-(2,6,13,17-tetraoxatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-4-yloxy)octadecanoic acid
SMILESCCCCCCCCCCCCCCCCC(OC1COc2ccccc2OCCCOc2ccccc2OC1)C(=O)O
InChIInChI=1S/C36H54O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25-35(36(37)38)43-30-28-41-33-23-18-16-21-31(33)39-26-20-27-40-32-22-17-19-24-34(32)42-29-30/h16-19,21-24,30,35H,2-15,20,25-29H2,1H3,(H,37,38)
InChIKeyJMDXAMOTOKSXCF-UHFFFAOYSA-N
MW598.82 g/mol
LogP9.02
Rot. Bonds18

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

2-(2,6,13,17-tetraoxatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-4-yloxy)octadecanoic acid (PubChem CID 10769865) has the molecular formula C36H54O7 and a molecular weight of 598.82 g/mol. Its IUPAC name is 2-(2,6,13,17-tetraoxatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-4-yloxy)octadecanoic acid.

Molecular Properties

Compound Name2-(2,6,13,17-tetraoxatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-4-yloxy)octadecanoic acid
PubChem CID10769865
Molecular FormulaC36H54O7
Molecular Weight598.82 g/mol
Exact Mass598.39
IUPAC Name2-(2,6,13,17-tetraoxatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-4-yloxy)octadecanoic acid
SMILESCCCCCCCCCCCCCCCCC(OC1COc2ccccc2OCCCOc2ccccc2OC1)C(=O)O
InChIInChI=1S/C36H54O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25-35(36(37)38)43-30-28-41-33-23-18-16-21-31(33)39-26-20-27-40-32-22-17-19-24-34(32)42-29-30/h16-19,21-24,30,35H,2-15,20,25-29H2,1H3,(H,37,38)
InChIKeyJMDXAMOTOKSXCF-UHFFFAOYSA-N
XLogP9.02
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.82
LogP ≤ 59.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yloxy)octanoic acid
CID 12883222
2-(2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yloxy)-N-phenylmethoxytetradecanamide
CID 10652125
2-(oxetan-3-yloxy)hexanoic acid
CID 102605290
(2R)-2-phenylmethoxyoctadecanoic acid
CID 102498485
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
2-(2-methoxyphenoxy)decanoic acid
CID 21317194
potassium 2-phenoxyundecanoate
CID 70350230
2-phenoxyhexadecanethioic S-acid
CID 142789333
sodium 2-phenoxyoctadecanoate
CID 141463853
2-(2-phenoxyethoxy)pentadecanoic acid
CID 122612494
2-(2-phenoxyethoxy)tetradecanoic acid
CID 122611876
benzene;3,4-dihydro-2H-1,5-benzodioxepine;ethane
CID 159794832

Frequently Asked Questions

What is the IUPAC name of 2-(2,6,13,17-tetraoxatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-4-yloxy)octadecanoic acid?
The IUPAC name of 2-(2,6,13,17-tetraoxatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-4-yloxy)octadecanoic acid (CID 10769865) is 2-(2,6,13,17-tetraoxatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-4-yloxy)octadecanoic acid.
What is the SMILES notation for 2-(2,6,13,17-tetraoxatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-4-yloxy)octadecanoic acid?
The canonical SMILES for 2-(2,6,13,17-tetraoxatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-4-yloxy)octadecanoic acid is CCCCCCCCCCCCCCCCC(OC1COc2ccccc2OCCCOc2ccccc2OC1)C(=O)O.
What is the InChIKey of 2-(2,6,13,17-tetraoxatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-4-yloxy)octadecanoic acid?
The InChIKey is JMDXAMOTOKSXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25-35(36(37)38)43-30-28-41-33-23-18-16-21-31(33)39-26-20-27-40-32-22-17-19-24-34(32)42-29-30/h16-19,21-24,30,35H,2-15,20,25-29H2,1H3,(H,37,38).
What are the key properties of 2-(2,6,13,17-tetraoxatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-4-yloxy)octadecanoic acid?
2-(2,6,13,17-tetraoxatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-4-yloxy)octadecanoic acid has a molecular weight of 598.82 g/mol, XLogP of 9.02, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6,13,17-tetraoxatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-4-yloxy)octadecanoic acid is sourced from PubChem (CID 10769865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).