[(3R,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-acetyloxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl] acetate

C44H60O4 — CID 162995635

IUPAC[(3R,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-acetyloxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl] acetate
SMILESCC(=O)O[C@H](/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)/C=C/C1=C(C)CCCC1(C)C)C(C)(C)OC(C)=O
InChIInChI=1S/C44H60O4/c1-33(19-13-14-20-34(2)22-16-25-36(4)28-30-41-38(6)27-18-32-43(41,9)10)21-15-23-35(3)24-17-26-37(5)29-31-42(47-39(7)45)44(11,12)48-40(8)46/h13-17,19-26,28-31,42H,18,27,32H2,1-12H3/b14-13+,21-15+,22-16+,24-17+,30-28+,31-29+,33-19+,34-20+,35-23+,36-25+,37-26+/t42-/m1/s1
InChIKeyURFNYMOYBWPEEF-OMXGLWAYSA-N
MW652.96 g/mol
LogP11.86
Rot. Bonds15

About [(3R,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-acetyloxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl] acetate

[(3R,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-acetyloxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl] acetate (PubChem CID 162995635) has the molecular formula C44H60O4 and a molecular weight of 652.96 g/mol. Its IUPAC name is [(3R,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-acetyloxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-acetyloxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl] acetate
PubChem CID162995635
Molecular FormulaC44H60O4
Molecular Weight652.96 g/mol
Exact Mass652.45
IUPAC Name[(3R,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-acetyloxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl] acetate
SMILESCC(=O)O[C@H](/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)/C=C/C1=C(C)CCCC1(C)C)C(C)(C)OC(C)=O
InChIInChI=1S/C44H60O4/c1-33(19-13-14-20-34(2)22-16-25-36(4)28-30-41-38(6)27-18-32-43(41,9)10)21-15-23-35(3)24-17-26-37(5)29-31-42(47-39(7)45)44(11,12)48-40(8)46/h13-17,19-26,28-31,42H,18,27,32H2,1-12H3/b14-13+,21-15+,22-16+,24-17+,30-28+,31-29+,33-19+,34-20+,35-23+,36-25+,37-26+/t42-/m1/s1
InChIKeyURFNYMOYBWPEEF-OMXGLWAYSA-N
XLogP11.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.96
LogP ≤ 511.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3R,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-acetyloxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-acetyloxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl] acetate?
The IUPAC name of [(3R,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-acetyloxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl] acetate (CID 162995635) is [(3R,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-acetyloxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl] acetate.
What is the SMILES notation for [(3R,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-acetyloxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl] acetate?
The canonical SMILES for [(3R,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-acetyloxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl] acetate is CC(=O)O[C@H](/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)/C=C/C1=C(C)CCCC1(C)C)C(C)(C)OC(C)=O.
What is the InChIKey of [(3R,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-acetyloxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl] acetate?
The InChIKey is URFNYMOYBWPEEF-OMXGLWAYSA-N. The full InChI is InChI=1S/C44H60O4/c1-33(19-13-14-20-34(2)22-16-25-36(4)28-30-41-38(6)27-18-32-43(41,9)10)21-15-23-35(3)24-17-26-37(5)29-31-42(47-39(7)45)44(11,12)48-40(8)46/h13-17,19-26,28-31,42H,18,27,32H2,1-12H3/b14-13+,21-15+,22-16+,24-17+,30-28+,31-29+,33-19+,34-20+,35-23+,36-25+,37-26+/t42-/m1/s1.
What are the key properties of [(3R,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-acetyloxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl] acetate?
[(3R,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-acetyloxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl] acetate has a molecular weight of 652.96 g/mol, XLogP of 11.86, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-acetyloxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl] acetate is sourced from PubChem (CID 162995635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).