[2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] 2-aminoacetate;hydrochloride

C31H48ClNO3 — CID 10164844

About [2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] 2-aminoacetate;hydrochloride

[2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] 2-aminoacetate;hydrochloride (PubChem CID 10164844) has the molecular formula C31H48ClNO3 and a molecular weight of 518.18 g/mol. Its IUPAC name is [2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] 2-aminoacetate;hydrochloride.

Molecular Properties

• Compound Name: [2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] 2-aminoacetate;hydrochloride
• PubChem CID: 10164844
• Molecular Formula: C31H48ClNO3
• Molecular Weight: 518.18 g/mol
• Exact Mass: 517.33
• IUPAC Name: [2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] 2-aminoacetate;hydrochloride
• SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC1(C)CCc2c(C)c(OC(=O)CN)c(C)c(C)c2O1.Cl
• InChI: InChI=1S/C31H47NO3.ClH/c1-21(2)12-9-13-22(3)14-10-15-23(4)16-11-18-31(8)19-17-27-26(7)29(34-28(33)20-32)24(5)25(6)30(27)35-31;/h12,14,16H,9-11,13,15,17-20,32H2,1-8H3;1H/b22-14+,23-16+
• InChIKey: DGIFKTDNJISUEV-TZMRSKHASA-N
• XLogP: 8.18
• TPSA: 61.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.18
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] 2-aminoacetate;hydrochloride?

The IUPAC name of [2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] 2-aminoacetate;hydrochloride (CID 10164844) is [2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] 2-aminoacetate;hydrochloride.

What is the SMILES notation for [2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] 2-aminoacetate;hydrochloride?

The canonical SMILES for [2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] 2-aminoacetate;hydrochloride is CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC1(C)CCc2c(C)c(OC(=O)CN)c(C)c(C)c2O1.Cl.

What is the InChIKey of [2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] 2-aminoacetate;hydrochloride?

The InChIKey is DGIFKTDNJISUEV-TZMRSKHASA-N. The full InChI is InChI=1S/C31H47NO3.ClH/c1-21(2)12-9-13-22(3)14-10-15-23(4)16-11-18-31(8)19-17-27-26(7)29(34-28(33)20-32)24(5)25(6)30(27)35-31;/h12,14,16H,9-11,13,15,17-20,32H2,1-8H3;1H/b22-14+,23-16+;.

What are the key properties of [2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] 2-aminoacetate;hydrochloride?

[2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] 2-aminoacetate;hydrochloride has a molecular weight of 518.18 g/mol, XLogP of 8.18, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] 2-aminoacetate;hydrochloride is sourced from PubChem (CID 10164844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).