4-[[(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl]oxy]butanoic acid

C33H50O4 — CID 101434536

About 4-[[(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl]oxy]butanoic acid

4-[[(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl]oxy]butanoic acid (PubChem CID 101434536) has the molecular formula C33H50O4 and a molecular weight of 510.76 g/mol. Its IUPAC name is 4-[[(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl]oxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[[(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl]oxy]butanoic acid
• PubChem CID: 101434536
• Molecular Formula: C33H50O4
• Molecular Weight: 510.76 g/mol
• Exact Mass: 510.37
• IUPAC Name: 4-[[(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl]oxy]butanoic acid
• SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2c(C)c(OCCCC(=O)O)c(C)c(C)c2O1
• InChI: InChI=1S/C33H50O4/c1-23(2)13-9-14-24(3)15-10-16-25(4)17-11-20-33(8)21-19-29-28(7)31(36-22-12-18-30(34)35)26(5)27(6)32(29)37-33/h13,15,17H,9-12,14,16,18-22H2,1-8H3,(H,34,35)/b24-15+,25-17+/t33-/m1/s1
• InChIKey: URJUYRGGUPAYHK-ZMZSYEMESA-N
• XLogP: 9.14
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.76
LogP ≤ 5	9.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[[(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl]oxy]butanoic acid (CID 101434536) is 4-[[(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl]oxy]butanoic acid.

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

The canonical SMILES for 4-[[(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl]oxy]butanoic acid is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2c(C)c(OCCCC(=O)O)c(C)c(C)c2O1.

What is the InChIKey of 4-[[(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl]oxy]butanoic acid?

The InChIKey is URJUYRGGUPAYHK-ZMZSYEMESA-N. The full InChI is InChI=1S/C33H50O4/c1-23(2)13-9-14-24(3)15-10-16-25(4)17-11-20-33(8)21-19-29-28(7)31(36-22-12-18-30(34)35)26(5)27(6)32(29)37-33/h13,15,17H,9-12,14,16,18-22H2,1-8H3,(H,34,35)/b24-15+,25-17+/t33-/m1/s1.

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

4-[[(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl]oxy]butanoic acid has a molecular weight of 510.76 g/mol, XLogP of 9.14, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl]oxy]butanoic acid is sourced from PubChem (CID 101434536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).