[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-dodecanoyloxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] dodecanoate

C64H96O6 — CID 10240616

IUPAC[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-dodecanoyloxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC1CC(C)(C)C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)C(OC(=O)CCCCCCCCCCC)CC2(C)C)=C(C)C1=O
InChIInChI=1S/C64H96O6/c1-13-15-17-19-21-23-25-27-29-41-59(65)69-57-47-63(9,10)55(53(7)61(57)67)45-43-51(5)39-33-37-49(3)35-31-32-36-50(4)38-34-40-52(6)44-46-56-54(8)62(68)58(48-64(56,11)12)70-60(66)42-30-28-26-24-22-20-18-16-14-2/h31-40,43-46,57-58H,13-30,41-42,47-48H2,1-12H3/b32-31+,37-33+,38-34+,45-43+,46-44+,49-35+,50-36+,51-39+,52-40+
InChIKeyZHOLAOXSRRUCEG-CNFMLHSJSA-N
MW961.47 g/mol
LogP17.85
Rot. Bonds32

About [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-dodecanoyloxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] dodecanoate

[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-dodecanoyloxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] dodecanoate (PubChem CID 10240616) has the molecular formula C64H96O6 and a molecular weight of 961.47 g/mol. Its IUPAC name is [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-dodecanoyloxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] dodecanoate.

Molecular Properties

Compound Name[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-dodecanoyloxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] dodecanoate
PubChem CID10240616
Molecular FormulaC64H96O6
Molecular Weight961.47 g/mol
Exact Mass960.72
IUPAC Name[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-dodecanoyloxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC1CC(C)(C)C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)C(OC(=O)CCCCCCCCCCC)CC2(C)C)=C(C)C1=O
InChIInChI=1S/C64H96O6/c1-13-15-17-19-21-23-25-27-29-41-59(65)69-57-47-63(9,10)55(53(7)61(57)67)45-43-51(5)39-33-37-49(3)35-31-32-36-50(4)38-34-40-52(6)44-46-56-54(8)62(68)58(48-64(56,11)12)70-60(66)42-30-28-26-24-22-20-18-16-14-2/h31-40,43-46,57-58H,13-30,41-42,47-48H2,1-12H3/b32-31+,37-33+,38-34+,45-43+,46-44+,49-35+,50-36+,51-39+,52-40+
InChIKeyZHOLAOXSRRUCEG-CNFMLHSJSA-N
XLogP17.85
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500961.47
LogP ≤ 517.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-dodecanoyloxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] dodecanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-dodecanoyloxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] dodecanoate?
The IUPAC name of [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-dodecanoyloxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] dodecanoate (CID 10240616) is [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-dodecanoyloxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] dodecanoate.
What is the SMILES notation for [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-dodecanoyloxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] dodecanoate?
The canonical SMILES for [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-dodecanoyloxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] dodecanoate is CCCCCCCCCCCC(=O)OC1CC(C)(C)C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)C(OC(=O)CCCCCCCCCCC)CC2(C)C)=C(C)C1=O.
What is the InChIKey of [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-dodecanoyloxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] dodecanoate?
The InChIKey is ZHOLAOXSRRUCEG-CNFMLHSJSA-N. The full InChI is InChI=1S/C64H96O6/c1-13-15-17-19-21-23-25-27-29-41-59(65)69-57-47-63(9,10)55(53(7)61(57)67)45-43-51(5)39-33-37-49(3)35-31-32-36-50(4)38-34-40-52(6)44-46-56-54(8)62(68)58(48-64(56,11)12)70-60(66)42-30-28-26-24-22-20-18-16-14-2/h31-40,43-46,57-58H,13-30,41-42,47-48H2,1-12H3/b32-31+,37-33+,38-34+,45-43+,46-44+,49-35+,50-36+,51-39+,52-40+.
What are the key properties of [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-dodecanoyloxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] dodecanoate?
[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-dodecanoyloxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] dodecanoate has a molecular weight of 961.47 g/mol, XLogP of 17.85, 32 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-dodecanoyloxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] dodecanoate is sourced from PubChem (CID 10240616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).