2-[(3E,7Z,11Z)-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraen-3-yl]oxyethyl 2-methylprop-2-enoate

C27H38O4 — CID 145122741

About 2-[(3E,7Z,11Z)-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraen-3-yl]oxyethyl 2-methylprop-2-enoate

2-[(3E,7Z,11Z)-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraen-3-yl]oxyethyl 2-methylprop-2-enoate (PubChem CID 145122741) has the molecular formula C27H38O4 and a molecular weight of 426.60 g/mol. Its IUPAC name is 2-[(3E,7Z,11Z)-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraen-3-yl]oxyethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[(3E,7Z,11Z)-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraen-3-yl]oxyethyl 2-methylprop-2-enoate
• PubChem CID: 145122741
• Molecular Formula: C27H38O4
• Molecular Weight: 426.60 g/mol
• Exact Mass: 426.28
• IUPAC Name: 2-[(3E,7Z,11Z)-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraen-3-yl]oxyethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCO/C(=C\C(=C)C(=C)/C=C\C(=C)C(C)/C=C\C(C)CC)C(=C)OC
• InChI: InChI=1S/C27H38O4/c1-11-20(4)12-13-21(5)22(6)14-15-23(7)24(8)18-26(25(9)29-10)30-16-17-31-27(28)19(2)3/h12-15,18,20-21H,2,6-9,11,16-17H2,1,3-5,10H3/b13-12-,15-14-,26-18+
• InChIKey: QJAROZWYPJIRDP-UKHFAYIISA-N
• XLogP: 6.63
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.60
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3E,7Z,11Z)-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraen-3-yl]oxyethyl 2-methylprop-2-enoate?

The IUPAC name of 2-[(3E,7Z,11Z)-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraen-3-yl]oxyethyl 2-methylprop-2-enoate (CID 145122741) is 2-[(3E,7Z,11Z)-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraen-3-yl]oxyethyl 2-methylprop-2-enoate.

What is the SMILES notation for 2-[(3E,7Z,11Z)-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraen-3-yl]oxyethyl 2-methylprop-2-enoate?

The canonical SMILES for 2-[(3E,7Z,11Z)-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraen-3-yl]oxyethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCO/C(=C\C(=C)C(=C)/C=C\C(=C)C(C)/C=C\C(C)CC)C(=C)OC.

What is the InChIKey of 2-[(3E,7Z,11Z)-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraen-3-yl]oxyethyl 2-methylprop-2-enoate?

The InChIKey is QJAROZWYPJIRDP-UKHFAYIISA-N. The full InChI is InChI=1S/C27H38O4/c1-11-20(4)12-13-21(5)22(6)14-15-23(7)24(8)18-26(25(9)29-10)30-16-17-31-27(28)19(2)3/h12-15,18,20-21H,2,6-9,11,16-17H2,1,3-5,10H3/b13-12-,15-14-,26-18+.

What are the key properties of 2-[(3E,7Z,11Z)-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraen-3-yl]oxyethyl 2-methylprop-2-enoate?

2-[(3E,7Z,11Z)-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraen-3-yl]oxyethyl 2-methylprop-2-enoate has a molecular weight of 426.60 g/mol, XLogP of 6.63, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3E,7Z,11Z)-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraen-3-yl]oxyethyl 2-methylprop-2-enoate is sourced from PubChem (CID 145122741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).