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

C27H36O8 — CID 12883222

IUPAC2-(2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yloxy)octanoic acid
SMILESCCCCCCC(OC1COc2ccccc2OCCOCCOc2ccccc2OC1)C(=O)O
InChIInChI=1S/C27H36O8/c1-2-3-4-5-14-26(27(28)29)35-21-19-33-24-12-8-6-10-22(24)31-17-15-30-16-18-32-23-11-7-9-13-25(23)34-20-21/h6-13,21,26H,2-5,14-20H2,1H3,(H,28,29)
InChIKeyNMNTUWWOQFJWGH-UHFFFAOYSA-N
MW488.58 g/mol
LogP4.74
Rot. Bonds8

About 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

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 (PubChem CID 12883222) has the molecular formula C27H36O8 and a molecular weight of 488.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yloxy)octanoic acid
PubChem CID12883222
Molecular FormulaC27H36O8
Molecular Weight488.58 g/mol
Exact Mass488.24
IUPAC Name2-(2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yloxy)octanoic acid
SMILESCCCCCCC(OC1COc2ccccc2OCCOCCOc2ccccc2OC1)C(=O)O
InChIInChI=1S/C27H36O8/c1-2-3-4-5-14-26(27(28)29)35-21-19-33-24-12-8-6-10-22(24)31-17-15-30-16-18-32-23-11-7-9-13-25(23)34-20-21/h6-13,21,26H,2-5,14-20H2,1H3,(H,28,29)
InChIKeyNMNTUWWOQFJWGH-UHFFFAOYSA-N
XLogP4.74
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.58
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
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
2-(2,6,13,16,19,22-hexaoxatricyclo[21.4.0.07,12]heptacosa-1(27),7,9,11,23,25-hexaen-4-yloxy)acetic acid
CID 12883219
(2R)-2-phenylmethoxyoctadecanoic acid
CID 102498485
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
(1S)-1-[24-[(1S)-1-hydroxynonyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]nonan-1-ol
CID 98159723
3-(2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)propanoic acid
CID 10597224
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]-N-hydroxyacetamide
CID 10792957
2-(2-methoxyphenoxy)decanoic acid
CID 21317194
3-(2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yloxy)propan-1-amine
CID 10573229
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]-N-phenylmethoxyacetamide
CID 10699422

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCC(OC1COc2ccccc2OCCOCCOc2ccccc2OC1)C(=O)O.
What is the InChIKey of 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?
The InChIKey is NMNTUWWOQFJWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O8/c1-2-3-4-5-14-26(27(28)29)35-21-19-33-24-12-8-6-10-22(24)31-17-15-30-16-18-32-23-11-7-9-13-25(23)34-20-21/h6-13,21,26H,2-5,14-20H2,1H3,(H,28,29).
What are the key properties of 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?
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 has a molecular weight of 488.58 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 12883222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).