2-[3-(1-carboxyundecyl)anthracen-2-yl]-6,7-dioxododecanoic acid

C38H50O6 — CID 137441055

IUPAC2-[3-(1-carboxyundecyl)anthracen-2-yl]-6,7-dioxododecanoic acid
SMILESCCCCCCCCCCC(C(=O)O)c1cc2cc3ccccc3cc2cc1C(CCCC(=O)C(=O)CCCCC)C(=O)O
InChIInChI=1S/C38H50O6/c1-3-5-7-8-9-10-11-13-19-31(37(41)42)33-25-29-23-27-17-14-15-18-28(27)24-30(29)26-34(33)32(38(43)44)20-16-22-36(40)35(39)21-12-6-4-2/h14-15,17-18,23-26,31-32H,3-13,16,19-22H2,1-2H3,(H,41,42)(H,43,44)
InChIKeySSDNJIQTQYZTSA-UHFFFAOYSA-N
MW602.81 g/mol
LogP9.75
Rot. Bonds22

About 2-[3-(1-carboxyundecyl)anthracen-2-yl]-6,7-dioxododecanoic acid

2-[3-(1-carboxyundecyl)anthracen-2-yl]-6,7-dioxododecanoic acid (PubChem CID 137441055) has the molecular formula C38H50O6 and a molecular weight of 602.81 g/mol. Its IUPAC name is 2-[3-(1-carboxyundecyl)anthracen-2-yl]-6,7-dioxododecanoic acid.

Molecular Properties

Compound Name2-[3-(1-carboxyundecyl)anthracen-2-yl]-6,7-dioxododecanoic acid
PubChem CID137441055
Molecular FormulaC38H50O6
Molecular Weight602.81 g/mol
Exact Mass602.36
IUPAC Name2-[3-(1-carboxyundecyl)anthracen-2-yl]-6,7-dioxododecanoic acid
SMILESCCCCCCCCCCC(C(=O)O)c1cc2cc3ccccc3cc2cc1C(CCCC(=O)C(=O)CCCCC)C(=O)O
InChIInChI=1S/C38H50O6/c1-3-5-7-8-9-10-11-13-19-31(37(41)42)33-25-29-23-27-17-14-15-18-28(27)24-30(29)26-34(33)32(38(43)44)20-16-22-36(40)35(39)21-12-6-4-2/h14-15,17-18,23-26,31-32H,3-13,16,19-22H2,1-2H3,(H,41,42)(H,43,44)
InChIKeySSDNJIQTQYZTSA-UHFFFAOYSA-N
XLogP9.75
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.81
LogP ≤ 59.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

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10-hydroxy-2-phenyloctadecanoic acid
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2-[2-(1-carboxy-5-methylhexyl)-4-dodecylphenyl]-6-methylheptanoic acid
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2-phenyloctadecanoate
CID 22742145

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-carboxyundecyl)anthracen-2-yl]-6,7-dioxododecanoic acid?
The IUPAC name of 2-[3-(1-carboxyundecyl)anthracen-2-yl]-6,7-dioxododecanoic acid (CID 137441055) is 2-[3-(1-carboxyundecyl)anthracen-2-yl]-6,7-dioxododecanoic acid.
What is the SMILES notation for 2-[3-(1-carboxyundecyl)anthracen-2-yl]-6,7-dioxododecanoic acid?
The canonical SMILES for 2-[3-(1-carboxyundecyl)anthracen-2-yl]-6,7-dioxododecanoic acid is CCCCCCCCCCC(C(=O)O)c1cc2cc3ccccc3cc2cc1C(CCCC(=O)C(=O)CCCCC)C(=O)O.
What is the InChIKey of 2-[3-(1-carboxyundecyl)anthracen-2-yl]-6,7-dioxododecanoic acid?
The InChIKey is SSDNJIQTQYZTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50O6/c1-3-5-7-8-9-10-11-13-19-31(37(41)42)33-25-29-23-27-17-14-15-18-28(27)24-30(29)26-34(33)32(38(43)44)20-16-22-36(40)35(39)21-12-6-4-2/h14-15,17-18,23-26,31-32H,3-13,16,19-22H2,1-2H3,(H,41,42)(H,43,44).
What are the key properties of 2-[3-(1-carboxyundecyl)anthracen-2-yl]-6,7-dioxododecanoic acid?
2-[3-(1-carboxyundecyl)anthracen-2-yl]-6,7-dioxododecanoic acid has a molecular weight of 602.81 g/mol, XLogP of 9.75, 22 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-carboxyundecyl)anthracen-2-yl]-6,7-dioxododecanoic acid is sourced from PubChem (CID 137441055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).