2-[[6-hydroxy-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-5-yl]methylamino]acetic acid

C31H53NO4 — CID 10625310

About 2-[[6-hydroxy-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-5-yl]methylamino]acetic acid

2-[[6-hydroxy-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-5-yl]methylamino]acetic acid (PubChem CID 10625310) has the molecular formula C31H53NO4 and a molecular weight of 503.77 g/mol. Its IUPAC name is 2-[[6-hydroxy-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-5-yl]methylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[[6-hydroxy-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-5-yl]methylamino]acetic acid
• PubChem CID: 10625310
• Molecular Formula: C31H53NO4
• Molecular Weight: 503.77 g/mol
• Exact Mass: 503.40
• IUPAC Name: 2-[[6-hydroxy-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-5-yl]methylamino]acetic acid
• SMILES: Cc1c(C)c2c(c(CNCC(=O)O)c1O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2
• InChI: InChI=1S/C31H53NO4/c1-21(2)11-8-12-22(3)13-9-14-23(4)15-10-17-31(7)18-16-26-27(19-32-20-28(33)34)29(35)24(5)25(6)30(26)36-31/h21-23,32,35H,8-20H2,1-7H3,(H,33,34)
• InChIKey: ORGZDCSDBPBPCC-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 78.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.77
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[6-hydroxy-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-5-yl]methylamino]acetic acid?

The IUPAC name of 2-[[6-hydroxy-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-5-yl]methylamino]acetic acid (CID 10625310) is 2-[[6-hydroxy-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-5-yl]methylamino]acetic acid.

What is the SMILES notation for 2-[[6-hydroxy-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-5-yl]methylamino]acetic acid?

The canonical SMILES for 2-[[6-hydroxy-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-5-yl]methylamino]acetic acid is Cc1c(C)c2c(c(CNCC(=O)O)c1O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2.

What is the InChIKey of 2-[[6-hydroxy-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-5-yl]methylamino]acetic acid?

The InChIKey is ORGZDCSDBPBPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H53NO4/c1-21(2)11-8-12-22(3)13-9-14-23(4)15-10-17-31(7)18-16-26-27(19-32-20-28(33)34)29(35)24(5)25(6)30(26)36-31/h21-23,32,35H,8-20H2,1-7H3,(H,33,34).

What are the key properties of 2-[[6-hydroxy-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-5-yl]methylamino]acetic acid?

2-[[6-hydroxy-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-5-yl]methylamino]acetic acid has a molecular weight of 503.77 g/mol, XLogP of 7.71, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-hydroxy-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-5-yl]methylamino]acetic acid is sourced from PubChem (CID 10625310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).