1-O-ethyl 13-O-methyl (2E,4E,6E,8R,9S,11Z)-6,8,9,12-tetramethyltrideca-2,4,6,11-tetraenedioate

C20H30O4 — CID 88857370

IUPAC1-O-ethyl 13-O-methyl (2E,4E,6E,8R,9S,11Z)-6,8,9,12-tetramethyltrideca-2,4,6,11-tetraenedioate
SMILESCCOC(=O)/C=C/C=C/C(C)=C/[C@H](C)[C@@H](C)C/C=C(/C)C(=O)OC
InChIInChI=1S/C20H30O4/c1-7-24-19(21)11-9-8-10-15(2)14-18(5)16(3)12-13-17(4)20(22)23-6/h8-11,13-14,16,18H,7,12H2,1-6H3/b10-8+,11-9+,15-14+,17-13-/t16-,18-/m0/s1
InChIKeyHKVBAMPTYYCWHO-ZYHHYYDDSA-N
MW334.46 g/mol
LogP4.39
Rot. Bonds9

About 1-O-ethyl 13-O-methyl (2E,4E,6E,8R,9S,11Z)-6,8,9,12-tetramethyltrideca-2,4,6,11-tetraenedioate

1-O-ethyl 13-O-methyl (2E,4E,6E,8R,9S,11Z)-6,8,9,12-tetramethyltrideca-2,4,6,11-tetraenedioate (PubChem CID 88857370) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is 1-O-ethyl 13-O-methyl (2E,4E,6E,8R,9S,11Z)-6,8,9,12-tetramethyltrideca-2,4,6,11-tetraenedioate.

Molecular Properties

Compound Name1-O-ethyl 13-O-methyl (2E,4E,6E,8R,9S,11Z)-6,8,9,12-tetramethyltrideca-2,4,6,11-tetraenedioate
PubChem CID88857370
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name1-O-ethyl 13-O-methyl (2E,4E,6E,8R,9S,11Z)-6,8,9,12-tetramethyltrideca-2,4,6,11-tetraenedioate
SMILESCCOC(=O)/C=C/C=C/C(C)=C/[C@H](C)[C@@H](C)C/C=C(/C)C(=O)OC
InChIInChI=1S/C20H30O4/c1-7-24-19(21)11-9-8-10-15(2)14-18(5)16(3)12-13-17(4)20(22)23-6/h8-11,13-14,16,18H,7,12H2,1-6H3/b10-8+,11-9+,15-14+,17-13-/t16-,18-/m0/s1
InChIKeyHKVBAMPTYYCWHO-ZYHHYYDDSA-N
XLogP4.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 13-O-methyl (2E,4E,6E,8R,9S,11Z)-6,8,9,12-tetramethyltrideca-2,4,6,11-tetraenedioate?
The IUPAC name of 1-O-ethyl 13-O-methyl (2E,4E,6E,8R,9S,11Z)-6,8,9,12-tetramethyltrideca-2,4,6,11-tetraenedioate (CID 88857370) is 1-O-ethyl 13-O-methyl (2E,4E,6E,8R,9S,11Z)-6,8,9,12-tetramethyltrideca-2,4,6,11-tetraenedioate.
What is the SMILES notation for 1-O-ethyl 13-O-methyl (2E,4E,6E,8R,9S,11Z)-6,8,9,12-tetramethyltrideca-2,4,6,11-tetraenedioate?
The canonical SMILES for 1-O-ethyl 13-O-methyl (2E,4E,6E,8R,9S,11Z)-6,8,9,12-tetramethyltrideca-2,4,6,11-tetraenedioate is CCOC(=O)/C=C/C=C/C(C)=C/[C@H](C)[C@@H](C)C/C=C(/C)C(=O)OC.
What is the InChIKey of 1-O-ethyl 13-O-methyl (2E,4E,6E,8R,9S,11Z)-6,8,9,12-tetramethyltrideca-2,4,6,11-tetraenedioate?
The InChIKey is HKVBAMPTYYCWHO-ZYHHYYDDSA-N. The full InChI is InChI=1S/C20H30O4/c1-7-24-19(21)11-9-8-10-15(2)14-18(5)16(3)12-13-17(4)20(22)23-6/h8-11,13-14,16,18H,7,12H2,1-6H3/b10-8+,11-9+,15-14+,17-13-/t16-,18-/m0/s1.
What are the key properties of 1-O-ethyl 13-O-methyl (2E,4E,6E,8R,9S,11Z)-6,8,9,12-tetramethyltrideca-2,4,6,11-tetraenedioate?
1-O-ethyl 13-O-methyl (2E,4E,6E,8R,9S,11Z)-6,8,9,12-tetramethyltrideca-2,4,6,11-tetraenedioate has a molecular weight of 334.46 g/mol, XLogP of 4.39, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 13-O-methyl (2E,4E,6E,8R,9S,11Z)-6,8,9,12-tetramethyltrideca-2,4,6,11-tetraenedioate is sourced from PubChem (CID 88857370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).