ethane;[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2,2-dimethylpentanoate

C38H68O3 — CID 155713428

About ethane;[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2,2-dimethylpentanoate

ethane;[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2,2-dimethylpentanoate (PubChem CID 155713428) has the molecular formula C38H68O3 and a molecular weight of 572.96 g/mol. Its IUPAC name is ethane;[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2,2-dimethylpentanoate.

Molecular Properties

• Compound Name: ethane;[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2,2-dimethylpentanoate
• PubChem CID: 155713428
• Molecular Formula: C38H68O3
• Molecular Weight: 572.96 g/mol
• Exact Mass: 572.52
• IUPAC Name: ethane;[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2,2-dimethylpentanoate
• SMILES: CC.CCCC(C)(C)C(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2
• InChI: InChI=1S/C36H62O3.C2H6/c1-12-22-35(9,10)34(37)38-32-28(6)29(7)33-31(30(32)8)21-24-36(11,39-33)23-15-20-27(5)19-14-18-26(4)17-13-16-25(2)3;1-2/h25-27H,12-24H2,1-11H3;1-2H3
• InChIKey: IZLPRHODPBWIBB-UHFFFAOYSA-N
• XLogP: 11.89
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.96
LogP ≤ 5	11.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2,2-dimethylpentanoate?

The IUPAC name of ethane;[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2,2-dimethylpentanoate (CID 155713428) is ethane;[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2,2-dimethylpentanoate.

What is the SMILES notation for ethane;[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2,2-dimethylpentanoate?

The canonical SMILES for ethane;[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2,2-dimethylpentanoate is CC.CCCC(C)(C)C(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2.

What is the InChIKey of ethane;[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2,2-dimethylpentanoate?

The InChIKey is IZLPRHODPBWIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H62O3.C2H6/c1-12-22-35(9,10)34(37)38-32-28(6)29(7)33-31(30(32)8)21-24-36(11,39-33)23-15-20-27(5)19-14-18-26(4)17-13-16-25(2)3;1-2/h25-27H,12-24H2,1-11H3;1-2H3.

What are the key properties of ethane;[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2,2-dimethylpentanoate?

ethane;[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2,2-dimethylpentanoate has a molecular weight of 572.96 g/mol, XLogP of 11.89, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2,2-dimethylpentanoate is sourced from PubChem (CID 155713428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).