5-(4,8,12-trimethyltridecyl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione

C24H40O3 — CID 10362198

IUPAC5-(4,8,12-trimethyltridecyl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
SMILESCC(C)CCCC(C)CCCC(C)CCCC1=CCC2C(=O)OC(=O)C2C1
InChIInChI=1S/C24H40O3/c1-17(2)8-5-9-18(3)10-6-11-19(4)12-7-13-20-14-15-21-22(16-20)24(26)27-23(21)25/h14,17-19,21-22H,5-13,15-16H2,1-4H3
InChIKeyUJZSKNNWYHCFEO-UHFFFAOYSA-N
MW376.58 g/mol
LogP6.46
Rot. Bonds12

About 5-(4,8,12-trimethyltridecyl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione

5-(4,8,12-trimethyltridecyl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione (PubChem CID 10362198) has the molecular formula C24H40O3 and a molecular weight of 376.58 g/mol. Its IUPAC name is 5-(4,8,12-trimethyltridecyl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name5-(4,8,12-trimethyltridecyl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
PubChem CID10362198
Molecular FormulaC24H40O3
Molecular Weight376.58 g/mol
Exact Mass376.30
IUPAC Name5-(4,8,12-trimethyltridecyl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
SMILESCC(C)CCCC(C)CCCC(C)CCCC1=CCC2C(=O)OC(=O)C2C1
InChIInChI=1S/C24H40O3/c1-17(2)8-5-9-18(3)10-6-11-19(4)12-7-13-20-14-15-21-22(16-20)24(26)27-23(21)25/h14,17-19,21-22H,5-13,15-16H2,1-4H3
InChIKeyUJZSKNNWYHCFEO-UHFFFAOYSA-N
XLogP6.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.58
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4,8,12-trimethyltridecyl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
The IUPAC name of 5-(4,8,12-trimethyltridecyl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione (CID 10362198) is 5-(4,8,12-trimethyltridecyl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione.
What is the SMILES notation for 5-(4,8,12-trimethyltridecyl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
The canonical SMILES for 5-(4,8,12-trimethyltridecyl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione is CC(C)CCCC(C)CCCC(C)CCCC1=CCC2C(=O)OC(=O)C2C1.
What is the InChIKey of 5-(4,8,12-trimethyltridecyl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
The InChIKey is UJZSKNNWYHCFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O3/c1-17(2)8-5-9-18(3)10-6-11-19(4)12-7-13-20-14-15-21-22(16-20)24(26)27-23(21)25/h14,17-19,21-22H,5-13,15-16H2,1-4H3.
What are the key properties of 5-(4,8,12-trimethyltridecyl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
5-(4,8,12-trimethyltridecyl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione has a molecular weight of 376.58 g/mol, XLogP of 6.46, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,8,12-trimethyltridecyl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione is sourced from PubChem (CID 10362198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).