methyl (2E,4Z,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-20-oxohenicosa-2,4,6,8,10,12,14,16,18-nonaenoate

C26H32O3 — CID 131751235

IUPACmethyl (2E,4Z,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-20-oxohenicosa-2,4,6,8,10,12,14,16,18-nonaenoate
SMILESCOC(=O)/C=C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C(C)=O
InChIInChI=1S/C26H32O3/c1-21(13-9-15-23(3)17-19-25(5)27)11-7-8-12-22(2)14-10-16-24(4)18-20-26(28)29-6/h7-20H,1-6H3/b8-7+,13-9+,14-10+,19-17+,20-18+,21-11+,22-12+,23-15+,24-16-
InChIKeyQJUIMMSGBIDDCA-XXTRIWPXSA-N
MW392.54 g/mol
LogP6.31
Rot. Bonds10

About methyl (2E,4Z,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-20-oxohenicosa-2,4,6,8,10,12,14,16,18-nonaenoate

methyl (2E,4Z,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-20-oxohenicosa-2,4,6,8,10,12,14,16,18-nonaenoate (PubChem CID 131751235) has the molecular formula C26H32O3 and a molecular weight of 392.54 g/mol. Its IUPAC name is methyl (2E,4Z,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-20-oxohenicosa-2,4,6,8,10,12,14,16,18-nonaenoate.

Molecular Properties

Compound Namemethyl (2E,4Z,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-20-oxohenicosa-2,4,6,8,10,12,14,16,18-nonaenoate
PubChem CID131751235
Molecular FormulaC26H32O3
Molecular Weight392.54 g/mol
Exact Mass392.24
IUPAC Namemethyl (2E,4Z,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-20-oxohenicosa-2,4,6,8,10,12,14,16,18-nonaenoate
SMILESCOC(=O)/C=C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C(C)=O
InChIInChI=1S/C26H32O3/c1-21(13-9-15-23(3)17-19-25(5)27)11-7-8-12-22(2)14-10-16-24(4)18-20-26(28)29-6/h7-20H,1-6H3/b8-7+,13-9+,14-10+,19-17+,20-18+,21-11+,22-12+,23-15+,24-16-
InChIKeyQJUIMMSGBIDDCA-XXTRIWPXSA-N
XLogP6.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.54
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (2E,4Z,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-20-oxohenicosa-2,4,6,8,10,12,14,16,18-nonaenoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2E,4Z,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-20-oxohenicosa-2,4,6,8,10,12,14,16,18-nonaenoate?
The IUPAC name of methyl (2E,4Z,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-20-oxohenicosa-2,4,6,8,10,12,14,16,18-nonaenoate (CID 131751235) is methyl (2E,4Z,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-20-oxohenicosa-2,4,6,8,10,12,14,16,18-nonaenoate.
What is the SMILES notation for methyl (2E,4Z,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-20-oxohenicosa-2,4,6,8,10,12,14,16,18-nonaenoate?
The canonical SMILES for methyl (2E,4Z,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-20-oxohenicosa-2,4,6,8,10,12,14,16,18-nonaenoate is COC(=O)/C=C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C(C)=O.
What is the InChIKey of methyl (2E,4Z,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-20-oxohenicosa-2,4,6,8,10,12,14,16,18-nonaenoate?
The InChIKey is QJUIMMSGBIDDCA-XXTRIWPXSA-N. The full InChI is InChI=1S/C26H32O3/c1-21(13-9-15-23(3)17-19-25(5)27)11-7-8-12-22(2)14-10-16-24(4)18-20-26(28)29-6/h7-20H,1-6H3/b8-7+,13-9+,14-10+,19-17+,20-18+,21-11+,22-12+,23-15+,24-16-.
What are the key properties of methyl (2E,4Z,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-20-oxohenicosa-2,4,6,8,10,12,14,16,18-nonaenoate?
methyl (2E,4Z,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-20-oxohenicosa-2,4,6,8,10,12,14,16,18-nonaenoate has a molecular weight of 392.54 g/mol, XLogP of 6.31, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4Z,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-20-oxohenicosa-2,4,6,8,10,12,14,16,18-nonaenoate is sourced from PubChem (CID 131751235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).