[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R,4R)-2,6,6-trimethyl-4-tetradecanoyloxycyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] tetradecanoate

C68H108O4 — CID 11263184

IUPAC[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R,4R)-2,6,6-trimethyl-4-tetradecanoyloxycyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)O[C@@H]1CC(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@H]2C(C)=C[C@H](OC(=O)CCCCCCCCCCCCC)CC2(C)C)C(C)(C)C1
InChIInChI=1S/C68H108O4/c1-13-15-17-19-21-23-25-27-29-31-33-45-65(69)71-61-51-59(7)63(67(9,10)53-61)49-47-57(5)43-37-41-55(3)39-35-36-40-56(4)42-38-44-58(6)48-50-64-60(8)52-62(54-68(64,11)12)72-66(70)46-34-32-30-28-26-24-22-20-18-16-14-2/h35-44,47-51,61-63H,13-34,45-46,52-54H2,1-12H3/b36-35+,41-37+,42-38+,49-47+,50-48+,55-39+,56-40+,57-43+,58-44+/t61-,62+,63-/m0/s1
InChIKeyZTJVXDHNXWQBFR-GQIBHBSTSA-N
MW989.61 g/mol
LogP20.91
Rot. Bonds36

About [(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R,4R)-2,6,6-trimethyl-4-tetradecanoyloxycyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] tetradecanoate

[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R,4R)-2,6,6-trimethyl-4-tetradecanoyloxycyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] tetradecanoate (PubChem CID 11263184) has the molecular formula C68H108O4 and a molecular weight of 989.61 g/mol. Its IUPAC name is [(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R,4R)-2,6,6-trimethyl-4-tetradecanoyloxycyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] tetradecanoate.

Molecular Properties

Compound Name[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R,4R)-2,6,6-trimethyl-4-tetradecanoyloxycyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] tetradecanoate
PubChem CID11263184
Molecular FormulaC68H108O4
Molecular Weight989.61 g/mol
Exact Mass988.82
IUPAC Name[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R,4R)-2,6,6-trimethyl-4-tetradecanoyloxycyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)O[C@@H]1CC(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@H]2C(C)=C[C@H](OC(=O)CCCCCCCCCCCCC)CC2(C)C)C(C)(C)C1
InChIInChI=1S/C68H108O4/c1-13-15-17-19-21-23-25-27-29-31-33-45-65(69)71-61-51-59(7)63(67(9,10)53-61)49-47-57(5)43-37-41-55(3)39-35-36-40-56(4)42-38-44-58(6)48-50-64-60(8)52-62(54-68(64,11)12)72-66(70)46-34-32-30-28-26-24-22-20-18-16-14-2/h35-44,47-51,61-63H,13-34,45-46,52-54H2,1-12H3/b36-35+,41-37+,42-38+,49-47+,50-48+,55-39+,56-40+,57-43+,58-44+/t61-,62+,63-/m0/s1
InChIKeyZTJVXDHNXWQBFR-GQIBHBSTSA-N
XLogP20.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500989.61
LogP ≤ 520.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R,4R)-2,6,6-trimethyl-4-tetradecanoyloxycyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] tetradecanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R,4R)-2,6,6-trimethyl-4-tetradecanoyloxycyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] tetradecanoate?
The IUPAC name of [(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R,4R)-2,6,6-trimethyl-4-tetradecanoyloxycyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] tetradecanoate (CID 11263184) is [(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R,4R)-2,6,6-trimethyl-4-tetradecanoyloxycyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] tetradecanoate.
What is the SMILES notation for [(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R,4R)-2,6,6-trimethyl-4-tetradecanoyloxycyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] tetradecanoate?
The canonical SMILES for [(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R,4R)-2,6,6-trimethyl-4-tetradecanoyloxycyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] tetradecanoate is CCCCCCCCCCCCCC(=O)O[C@@H]1CC(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@H]2C(C)=C[C@H](OC(=O)CCCCCCCCCCCCC)CC2(C)C)C(C)(C)C1.
What is the InChIKey of [(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R,4R)-2,6,6-trimethyl-4-tetradecanoyloxycyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] tetradecanoate?
The InChIKey is ZTJVXDHNXWQBFR-GQIBHBSTSA-N. The full InChI is InChI=1S/C68H108O4/c1-13-15-17-19-21-23-25-27-29-31-33-45-65(69)71-61-51-59(7)63(67(9,10)53-61)49-47-57(5)43-37-41-55(3)39-35-36-40-56(4)42-38-44-58(6)48-50-64-60(8)52-62(54-68(64,11)12)72-66(70)46-34-32-30-28-26-24-22-20-18-16-14-2/h35-44,47-51,61-63H,13-34,45-46,52-54H2,1-12H3/b36-35+,41-37+,42-38+,49-47+,50-48+,55-39+,56-40+,57-43+,58-44+/t61-,62+,63-/m0/s1.
What are the key properties of [(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R,4R)-2,6,6-trimethyl-4-tetradecanoyloxycyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] tetradecanoate?
[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R,4R)-2,6,6-trimethyl-4-tetradecanoyloxycyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] tetradecanoate has a molecular weight of 989.61 g/mol, XLogP of 20.91, 36 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R,4R)-2,6,6-trimethyl-4-tetradecanoyloxycyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] tetradecanoate is sourced from PubChem (CID 11263184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).