4-anthracen-2-ylbutanoic acid;4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone

C26H20O8 — CID 131727342

IUPAC4-anthracen-2-ylbutanoic acid;4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone
SMILESO=C(O)CCCc1ccc2cc3ccccc3cc2c1.O=C1OC(=O)C2C1C1C(=O)OC(=O)C21
InChIInChI=1S/C18H16O2.C8H4O6/c19-18(20)7-3-4-13-8-9-16-11-14-5-1-2-6-15(14)12-17(16)10-13;9-5-1-2(6(10)13-5)4-3(1)7(11)14-8(4)12/h1-2,5-6,8-12H,3-4,7H2,(H,19,20);1-4H
InChIKeyVDRRCDSTELAQQR-UHFFFAOYSA-N
MW460.44 g/mol
LogP3.03
Rot. Bonds4

About 4-anthracen-2-ylbutanoic acid;4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone

4-anthracen-2-ylbutanoic acid;4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone (PubChem CID 131727342) has the molecular formula C26H20O8 and a molecular weight of 460.44 g/mol. Its IUPAC name is 4-anthracen-2-ylbutanoic acid;4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone.

Molecular Properties

Compound Name4-anthracen-2-ylbutanoic acid;4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone
PubChem CID131727342
Molecular FormulaC26H20O8
Molecular Weight460.44 g/mol
Exact Mass460.12
IUPAC Name4-anthracen-2-ylbutanoic acid;4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone
SMILESO=C(O)CCCc1ccc2cc3ccccc3cc2c1.O=C1OC(=O)C2C1C1C(=O)OC(=O)C21
InChIInChI=1S/C18H16O2.C8H4O6/c19-18(20)7-3-4-13-8-9-16-11-14-5-1-2-6-15(14)12-17(16)10-13;9-5-1-2(6(10)13-5)4-3(1)7(11)14-8(4)12/h1-2,5-6,8-12H,3-4,7H2,(H,19,20);1-4H
InChIKeyVDRRCDSTELAQQR-UHFFFAOYSA-N
XLogP3.03
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.44
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

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CID 21478009
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CID 177221326
4-(2-methyl-1-benzofuran-5-yl)butanoic acid
CID 83888027
4-(3-aminophenyl)butanoic acid;hydrochloride
CID 11715486
3-(2-naphthalen-2-ylethylamino)propanoic acid
CID 115218333
2-butyltetracene
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2-butylpentacene
CID 172754039
N-methyl-4-naphthalen-2-ylbutanehydrazide
CID 116845183
2-(11-naphthalen-2-ylundecyl)naphthalene
CID 86035863
4-(4-bromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)butanoic acid
CID 50940550
2-octylanthracene
CID 23131226

Frequently Asked Questions

What is the IUPAC name of 4-anthracen-2-ylbutanoic acid;4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone?
The IUPAC name of 4-anthracen-2-ylbutanoic acid;4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone (CID 131727342) is 4-anthracen-2-ylbutanoic acid;4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone.
What is the SMILES notation for 4-anthracen-2-ylbutanoic acid;4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone?
The canonical SMILES for 4-anthracen-2-ylbutanoic acid;4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone is O=C(O)CCCc1ccc2cc3ccccc3cc2c1.O=C1OC(=O)C2C1C1C(=O)OC(=O)C21.
What is the InChIKey of 4-anthracen-2-ylbutanoic acid;4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone?
The InChIKey is VDRRCDSTELAQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O2.C8H4O6/c19-18(20)7-3-4-13-8-9-16-11-14-5-1-2-6-15(14)12-17(16)10-13;9-5-1-2(6(10)13-5)4-3(1)7(11)14-8(4)12/h1-2,5-6,8-12H,3-4,7H2,(H,19,20);1-4H.
What are the key properties of 4-anthracen-2-ylbutanoic acid;4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone?
4-anthracen-2-ylbutanoic acid;4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone has a molecular weight of 460.44 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anthracen-2-ylbutanoic acid;4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone is sourced from PubChem (CID 131727342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).