ethyl (2E,6E,10E)-3,11,15-trimethyl-7-(oxan-2-yloxymethyl)hexadeca-2,6,10,14-tetraenoate

C27H44O4 — CID 11177980

IUPACethyl (2E,6E,10E)-3,11,15-trimethyl-7-(oxan-2-yloxymethyl)hexadeca-2,6,10,14-tetraenoate
SMILESCCOC(=O)/C=C(\C)CC/C=C(\CC/C=C(\C)CCC=C(C)C)COC1CCCCO1
InChIInChI=1S/C27H44O4/c1-6-29-26(28)20-24(5)15-11-17-25(21-31-27-18-7-8-19-30-27)16-10-14-23(4)13-9-12-22(2)3/h12,14,17,20,27H,6-11,13,15-16,18-19,21H2,1-5H3/b23-14+,24-20+,25-17+
InChIKeyLSTXUSREMIDLTB-YZZXHNABSA-N
MW432.65 g/mol
LogP7.22
Rot. Bonds14

About ethyl (2E,6E,10E)-3,11,15-trimethyl-7-(oxan-2-yloxymethyl)hexadeca-2,6,10,14-tetraenoate

ethyl (2E,6E,10E)-3,11,15-trimethyl-7-(oxan-2-yloxymethyl)hexadeca-2,6,10,14-tetraenoate (PubChem CID 11177980) has the molecular formula C27H44O4 and a molecular weight of 432.65 g/mol. Its IUPAC name is ethyl (2E,6E,10E)-3,11,15-trimethyl-7-(oxan-2-yloxymethyl)hexadeca-2,6,10,14-tetraenoate.

Molecular Properties

Compound Nameethyl (2E,6E,10E)-3,11,15-trimethyl-7-(oxan-2-yloxymethyl)hexadeca-2,6,10,14-tetraenoate
PubChem CID11177980
Molecular FormulaC27H44O4
Molecular Weight432.65 g/mol
Exact Mass432.32
IUPAC Nameethyl (2E,6E,10E)-3,11,15-trimethyl-7-(oxan-2-yloxymethyl)hexadeca-2,6,10,14-tetraenoate
SMILESCCOC(=O)/C=C(\C)CC/C=C(\CC/C=C(\C)CCC=C(C)C)COC1CCCCO1
InChIInChI=1S/C27H44O4/c1-6-29-26(28)20-24(5)15-11-17-25(21-31-27-18-7-8-19-30-27)16-10-14-23(4)13-9-12-22(2)3/h12,14,17,20,27H,6-11,13,15-16,18-19,21H2,1-5H3/b23-14+,24-20+,25-17+
InChIKeyLSTXUSREMIDLTB-YZZXHNABSA-N
XLogP7.22
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.65
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E,6E,10E)-3,11,15-trimethyl-7-(oxan-2-yloxymethyl)hexadeca-2,6,10,14-tetraenoate?
The IUPAC name of ethyl (2E,6E,10E)-3,11,15-trimethyl-7-(oxan-2-yloxymethyl)hexadeca-2,6,10,14-tetraenoate (CID 11177980) is ethyl (2E,6E,10E)-3,11,15-trimethyl-7-(oxan-2-yloxymethyl)hexadeca-2,6,10,14-tetraenoate.
What is the SMILES notation for ethyl (2E,6E,10E)-3,11,15-trimethyl-7-(oxan-2-yloxymethyl)hexadeca-2,6,10,14-tetraenoate?
The canonical SMILES for ethyl (2E,6E,10E)-3,11,15-trimethyl-7-(oxan-2-yloxymethyl)hexadeca-2,6,10,14-tetraenoate is CCOC(=O)/C=C(\C)CC/C=C(\CC/C=C(\C)CCC=C(C)C)COC1CCCCO1.
What is the InChIKey of ethyl (2E,6E,10E)-3,11,15-trimethyl-7-(oxan-2-yloxymethyl)hexadeca-2,6,10,14-tetraenoate?
The InChIKey is LSTXUSREMIDLTB-YZZXHNABSA-N. The full InChI is InChI=1S/C27H44O4/c1-6-29-26(28)20-24(5)15-11-17-25(21-31-27-18-7-8-19-30-27)16-10-14-23(4)13-9-12-22(2)3/h12,14,17,20,27H,6-11,13,15-16,18-19,21H2,1-5H3/b23-14+,24-20+,25-17+.
What are the key properties of ethyl (2E,6E,10E)-3,11,15-trimethyl-7-(oxan-2-yloxymethyl)hexadeca-2,6,10,14-tetraenoate?
ethyl (2E,6E,10E)-3,11,15-trimethyl-7-(oxan-2-yloxymethyl)hexadeca-2,6,10,14-tetraenoate has a molecular weight of 432.65 g/mol, XLogP of 7.22, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,6E,10E)-3,11,15-trimethyl-7-(oxan-2-yloxymethyl)hexadeca-2,6,10,14-tetraenoate is sourced from PubChem (CID 11177980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).