10-[25-(9-carboxynonanoyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]-10-oxodecanoic acid

C40H56O12 — CID 14930644

IUPAC10-[25-(9-carboxynonanoyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]-10-oxodecanoic acid
SMILESO=C(O)CCCCCCCCC(=O)c1ccc2c(c1)OCCOCCOc1cc(C(=O)CCCCCCCCC(=O)O)ccc1OCCOCCO2
InChIInChI=1S/C40H56O12/c41-33(13-9-5-1-3-7-11-15-39(43)44)31-17-19-35-37(29-31)51-27-23-48-24-28-52-38-30-32(18-20-36(38)50-26-22-47-21-25-49-35)34(42)14-10-6-2-4-8-12-16-40(45)46/h17-20,29-30H,1-16,21-28H2,(H,43,44)(H,45,46)
InChIKeyVNPQUDLSANAVAO-UHFFFAOYSA-N
MW728.88 g/mol
LogP7.72
Rot. Bonds20

About 10-[25-(9-carboxynonanoyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]-10-oxodecanoic acid

10-[25-(9-carboxynonanoyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]-10-oxodecanoic acid (PubChem CID 14930644) has the molecular formula C40H56O12 and a molecular weight of 728.88 g/mol. Its IUPAC name is 10-[25-(9-carboxynonanoyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]-10-oxodecanoic acid.

Molecular Properties

Compound Name10-[25-(9-carboxynonanoyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]-10-oxodecanoic acid
PubChem CID14930644
Molecular FormulaC40H56O12
Molecular Weight728.88 g/mol
Exact Mass728.38
IUPAC Name10-[25-(9-carboxynonanoyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]-10-oxodecanoic acid
SMILESO=C(O)CCCCCCCCC(=O)c1ccc2c(c1)OCCOCCOc1cc(C(=O)CCCCCCCCC(=O)O)ccc1OCCOCCO2
InChIInChI=1S/C40H56O12/c41-33(13-9-5-1-3-7-11-15-39(43)44)31-17-19-35-37(29-31)51-27-23-48-24-28-52-38-30-32(18-20-36(38)50-26-22-47-21-25-49-35)34(42)14-10-6-2-4-8-12-16-40(45)46/h17-20,29-30H,1-16,21-28H2,(H,43,44)(H,45,46)
InChIKeyVNPQUDLSANAVAO-UHFFFAOYSA-N
XLogP7.72
TPSA164.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.88
LogP ≤ 57.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 10-[25-(9-carboxynonanoyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]-10-oxodecanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[25-(9-carboxynonanoyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]-10-oxodecanoic acid?
The IUPAC name of 10-[25-(9-carboxynonanoyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]-10-oxodecanoic acid (CID 14930644) is 10-[25-(9-carboxynonanoyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]-10-oxodecanoic acid.
What is the SMILES notation for 10-[25-(9-carboxynonanoyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]-10-oxodecanoic acid?
The canonical SMILES for 10-[25-(9-carboxynonanoyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]-10-oxodecanoic acid is O=C(O)CCCCCCCCC(=O)c1ccc2c(c1)OCCOCCOc1cc(C(=O)CCCCCCCCC(=O)O)ccc1OCCOCCO2.
What is the InChIKey of 10-[25-(9-carboxynonanoyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]-10-oxodecanoic acid?
The InChIKey is VNPQUDLSANAVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H56O12/c41-33(13-9-5-1-3-7-11-15-39(43)44)31-17-19-35-37(29-31)51-27-23-48-24-28-52-38-30-32(18-20-36(38)50-26-22-47-21-25-49-35)34(42)14-10-6-2-4-8-12-16-40(45)46/h17-20,29-30H,1-16,21-28H2,(H,43,44)(H,45,46).
What are the key properties of 10-[25-(9-carboxynonanoyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]-10-oxodecanoic acid?
10-[25-(9-carboxynonanoyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]-10-oxodecanoic acid has a molecular weight of 728.88 g/mol, XLogP of 7.72, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[25-(9-carboxynonanoyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]-10-oxodecanoic acid is sourced from PubChem (CID 14930644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).