1-O-ethyl 4-O-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] (2S)-2-methylbutanedioate

C27H44O4 — CID 171116475

IUPAC1-O-ethyl 4-O-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] (2S)-2-methylbutanedioate
SMILESCCOC(=O)[C@@H](C)CC(=O)OC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C27H44O4/c1-8-30-27(29)25(7)20-26(28)31-19-18-24(6)17-11-16-23(5)15-10-14-22(4)13-9-12-21(2)3/h12,14,16,18,25H,8-11,13,15,17,19-20H2,1-7H3/b22-14+,23-16+,24-18+/t25-/m0/s1
InChIKeyFAFCIHZTWSYNPD-XGFSHDBPSA-N
MW432.65 g/mol
LogP7.26
Rot. Bonds15

About 1-O-ethyl 4-O-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] (2S)-2-methylbutanedioate

1-O-ethyl 4-O-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] (2S)-2-methylbutanedioate (PubChem CID 171116475) has the molecular formula C27H44O4 and a molecular weight of 432.65 g/mol. Its IUPAC name is 1-O-ethyl 4-O-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] (2S)-2-methylbutanedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] (2S)-2-methylbutanedioate
PubChem CID171116475
Molecular FormulaC27H44O4
Molecular Weight432.65 g/mol
Exact Mass432.32
IUPAC Name1-O-ethyl 4-O-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] (2S)-2-methylbutanedioate
SMILESCCOC(=O)[C@@H](C)CC(=O)OC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C27H44O4/c1-8-30-27(29)25(7)20-26(28)31-19-18-24(6)17-11-16-23(5)15-10-14-22(4)13-9-12-21(2)3/h12,14,16,18,25H,8-11,13,15,17,19-20H2,1-7H3/b22-14+,23-16+,24-18+/t25-/m0/s1
InChIKeyFAFCIHZTWSYNPD-XGFSHDBPSA-N
XLogP7.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.65
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] (2S)-2-methylbutanedioate?
The IUPAC name of 1-O-ethyl 4-O-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] (2S)-2-methylbutanedioate (CID 171116475) is 1-O-ethyl 4-O-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] (2S)-2-methylbutanedioate.
What is the SMILES notation for 1-O-ethyl 4-O-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] (2S)-2-methylbutanedioate?
The canonical SMILES for 1-O-ethyl 4-O-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] (2S)-2-methylbutanedioate is CCOC(=O)[C@@H](C)CC(=O)OC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of 1-O-ethyl 4-O-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] (2S)-2-methylbutanedioate?
The InChIKey is FAFCIHZTWSYNPD-XGFSHDBPSA-N. The full InChI is InChI=1S/C27H44O4/c1-8-30-27(29)25(7)20-26(28)31-19-18-24(6)17-11-16-23(5)15-10-14-22(4)13-9-12-21(2)3/h12,14,16,18,25H,8-11,13,15,17,19-20H2,1-7H3/b22-14+,23-16+,24-18+/t25-/m0/s1.
What are the key properties of 1-O-ethyl 4-O-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] (2S)-2-methylbutanedioate?
1-O-ethyl 4-O-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] (2S)-2-methylbutanedioate has a molecular weight of 432.65 g/mol, XLogP of 7.26, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] (2S)-2-methylbutanedioate is sourced from PubChem (CID 171116475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).