[2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-(dimethylamino)acetate

C32H55NO3 — CID 11605771

About [2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-(dimethylamino)acetate

[2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-(dimethylamino)acetate (PubChem CID 11605771) has the molecular formula C32H55NO3 and a molecular weight of 501.80 g/mol. Its IUPAC name is [2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-(dimethylamino)acetate.

Molecular Properties

• Compound Name: [2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-(dimethylamino)acetate
• PubChem CID: 11605771
• Molecular Formula: C32H55NO3
• Molecular Weight: 501.80 g/mol
• Exact Mass: 501.42
• IUPAC Name: [2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-(dimethylamino)acetate
• SMILES: Cc1c(OC(=O)CN(C)C)cc2c(c1C)OC(C)(CCCC(C)CCCC(C)CCCC(C)C)CC2
• InChI: InChI=1S/C32H55NO3/c1-23(2)13-10-14-24(3)15-11-16-25(4)17-12-19-32(7)20-18-28-21-29(35-30(34)22-33(8)9)26(5)27(6)31(28)36-32/h21,23-25H,10-20,22H2,1-9H3
• InChIKey: MHCXNWZWKJZVPR-UHFFFAOYSA-N
• XLogP: 8.29
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.80
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-(dimethylamino)acetate?

The IUPAC name of [2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-(dimethylamino)acetate (CID 11605771) is [2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-(dimethylamino)acetate.

What is the SMILES notation for [2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-(dimethylamino)acetate?

The canonical SMILES for [2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-(dimethylamino)acetate is Cc1c(OC(=O)CN(C)C)cc2c(c1C)OC(C)(CCCC(C)CCCC(C)CCCC(C)C)CC2.

What is the InChIKey of [2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-(dimethylamino)acetate?

The InChIKey is MHCXNWZWKJZVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H55NO3/c1-23(2)13-10-14-24(3)15-11-16-25(4)17-12-19-32(7)20-18-28-21-29(35-30(34)22-33(8)9)26(5)27(6)31(28)36-32/h21,23-25H,10-20,22H2,1-9H3.

What are the key properties of [2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-(dimethylamino)acetate?

[2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-(dimethylamino)acetate has a molecular weight of 501.80 g/mol, XLogP of 8.29, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-(dimethylamino)acetate is sourced from PubChem (CID 11605771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).