ethyl (2E,4E,6E,8E,10E,12E,14E)-2,6,11-trimethyl-15-(4-methyl-1,3-dioxetan-2-yl)hexadeca-2,4,6,8,10,12,14-heptaenoate

C24H32O4 — CID 87414768

About ethyl (2E,4E,6E,8E,10E,12E,14E)-2,6,11-trimethyl-15-(4-methyl-1,3-dioxetan-2-yl)hexadeca-2,4,6,8,10,12,14-heptaenoate

ethyl (2E,4E,6E,8E,10E,12E,14E)-2,6,11-trimethyl-15-(4-methyl-1,3-dioxetan-2-yl)hexadeca-2,4,6,8,10,12,14-heptaenoate (PubChem CID 87414768) has the molecular formula C24H32O4 and a molecular weight of 384.52 g/mol. Its IUPAC name is ethyl (2E,4E,6E,8E,10E,12E,14E)-2,6,11-trimethyl-15-(4-methyl-1,3-dioxetan-2-yl)hexadeca-2,4,6,8,10,12,14-heptaenoate.

Molecular Properties

• Compound Name: ethyl (2E,4E,6E,8E,10E,12E,14E)-2,6,11-trimethyl-15-(4-methyl-1,3-dioxetan-2-yl)hexadeca-2,4,6,8,10,12,14-heptaenoate
• PubChem CID: 87414768
• Molecular Formula: C24H32O4
• Molecular Weight: 384.52 g/mol
• Exact Mass: 384.23
• IUPAC Name: ethyl (2E,4E,6E,8E,10E,12E,14E)-2,6,11-trimethyl-15-(4-methyl-1,3-dioxetan-2-yl)hexadeca-2,4,6,8,10,12,14-heptaenoate
• SMILES: CCOC(=O)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C1OC(C)O1
• InChI: InChI=1S/C24H32O4/c1-7-26-23(25)20(4)16-10-14-18(2)12-8-9-13-19(3)15-11-17-21(5)24-27-22(6)28-24/h8-17,22,24H,7H2,1-6H3/b9-8+,14-10+,15-11+,18-12+,19-13+,20-16+,21-17+
• InChIKey: QXXVLQJWNLONGU-GNDORKFSSA-N
• XLogP: 5.72
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	384.52
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E,6E,8E,10E,12E,14E)-2,6,11-trimethyl-15-(4-methyl-1,3-dioxetan-2-yl)hexadeca-2,4,6,8,10,12,14-heptaenoate?

The IUPAC name of ethyl (2E,4E,6E,8E,10E,12E,14E)-2,6,11-trimethyl-15-(4-methyl-1,3-dioxetan-2-yl)hexadeca-2,4,6,8,10,12,14-heptaenoate (CID 87414768) is ethyl (2E,4E,6E,8E,10E,12E,14E)-2,6,11-trimethyl-15-(4-methyl-1,3-dioxetan-2-yl)hexadeca-2,4,6,8,10,12,14-heptaenoate.

What is the SMILES notation for ethyl (2E,4E,6E,8E,10E,12E,14E)-2,6,11-trimethyl-15-(4-methyl-1,3-dioxetan-2-yl)hexadeca-2,4,6,8,10,12,14-heptaenoate?

The canonical SMILES for ethyl (2E,4E,6E,8E,10E,12E,14E)-2,6,11-trimethyl-15-(4-methyl-1,3-dioxetan-2-yl)hexadeca-2,4,6,8,10,12,14-heptaenoate is CCOC(=O)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C1OC(C)O1.

What is the InChIKey of ethyl (2E,4E,6E,8E,10E,12E,14E)-2,6,11-trimethyl-15-(4-methyl-1,3-dioxetan-2-yl)hexadeca-2,4,6,8,10,12,14-heptaenoate?

The InChIKey is QXXVLQJWNLONGU-GNDORKFSSA-N. The full InChI is InChI=1S/C24H32O4/c1-7-26-23(25)20(4)16-10-14-18(2)12-8-9-13-19(3)15-11-17-21(5)24-27-22(6)28-24/h8-17,22,24H,7H2,1-6H3/b9-8+,14-10+,15-11+,18-12+,19-13+,20-16+,21-17+.

What are the key properties of ethyl (2E,4E,6E,8E,10E,12E,14E)-2,6,11-trimethyl-15-(4-methyl-1,3-dioxetan-2-yl)hexadeca-2,4,6,8,10,12,14-heptaenoate?

ethyl (2E,4E,6E,8E,10E,12E,14E)-2,6,11-trimethyl-15-(4-methyl-1,3-dioxetan-2-yl)hexadeca-2,4,6,8,10,12,14-heptaenoate has a molecular weight of 384.52 g/mol, XLogP of 5.72, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,4E,6E,8E,10E,12E,14E)-2,6,11-trimethyl-15-(4-methyl-1,3-dioxetan-2-yl)hexadeca-2,4,6,8,10,12,14-heptaenoate is sourced from PubChem (CID 87414768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).