2-[5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,6-dihydro-2H-pyran-2-yl]prop-2-enoic acid

C24H36O3 — CID 10761843

About 2-[5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,6-dihydro-2H-pyran-2-yl]prop-2-enoic acid

2-[5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,6-dihydro-2H-pyran-2-yl]prop-2-enoic acid (PubChem CID 10761843) has the molecular formula C24H36O3 and a molecular weight of 372.55 g/mol. Its IUPAC name is 2-[5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,6-dihydro-2H-pyran-2-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 2-[5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,6-dihydro-2H-pyran-2-yl]prop-2-enoic acid
• PubChem CID: 10761843
• Molecular Formula: C24H36O3
• Molecular Weight: 372.55 g/mol
• Exact Mass: 372.27
• IUPAC Name: 2-[5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,6-dihydro-2H-pyran-2-yl]prop-2-enoic acid
• SMILES: C=C(C(=O)O)C1CC=C(CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)CO1
• InChI: InChI=1S/C24H36O3/c1-18(2)9-6-10-19(3)11-7-12-20(4)13-8-14-22-15-16-23(27-17-22)21(5)24(25)26/h9,11,13,15,23H,5-8,10,12,14,16-17H2,1-4H3,(H,25,26)/b19-11+,20-13+
• InChIKey: YIBKNWRFOJURQA-UFTLRZAHSA-N
• XLogP: 6.54
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	372.55
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,6-dihydro-2H-pyran-2-yl]prop-2-enoic acid?

The IUPAC name of 2-[5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,6-dihydro-2H-pyran-2-yl]prop-2-enoic acid (CID 10761843) is 2-[5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,6-dihydro-2H-pyran-2-yl]prop-2-enoic acid.

What is the SMILES notation for 2-[5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,6-dihydro-2H-pyran-2-yl]prop-2-enoic acid?

The canonical SMILES for 2-[5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,6-dihydro-2H-pyran-2-yl]prop-2-enoic acid is C=C(C(=O)O)C1CC=C(CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)CO1.

What is the InChIKey of 2-[5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,6-dihydro-2H-pyran-2-yl]prop-2-enoic acid?

The InChIKey is YIBKNWRFOJURQA-UFTLRZAHSA-N. The full InChI is InChI=1S/C24H36O3/c1-18(2)9-6-10-19(3)11-7-12-20(4)13-8-14-22-15-16-23(27-17-22)21(5)24(25)26/h9,11,13,15,23H,5-8,10,12,14,16-17H2,1-4H3,(H,25,26)/b19-11+,20-13+.

What are the key properties of 2-[5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,6-dihydro-2H-pyran-2-yl]prop-2-enoic acid?

2-[5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,6-dihydro-2H-pyran-2-yl]prop-2-enoic acid has a molecular weight of 372.55 g/mol, XLogP of 6.54, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,6-dihydro-2H-pyran-2-yl]prop-2-enoic acid is sourced from PubChem (CID 10761843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).