[(1R,2S)-2-[[4-[(Z)-4-ethoxy-2-methyl-4-oxobut-2-enoxy]phenyl]methyl]cyclohexyl] hexadecanoate

C36H58O5 — CID 44556871

IUPAC[(1R,2S)-2-[[4-[(Z)-4-ethoxy-2-methyl-4-oxobut-2-enoxy]phenyl]methyl]cyclohexyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)O[C@@H]1CCCC[C@H]1Cc1ccc(OC/C(C)=C\C(=O)OCC)cc1
InChIInChI=1S/C36H58O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-22-35(37)41-34-21-19-18-20-32(34)28-31-23-25-33(26-24-31)40-29-30(3)27-36(38)39-5-2/h23-27,32,34H,4-22,28-29H2,1-3H3/b30-27-/t32-,34+/m0/s1
InChIKeyNTUULURDHIKOBQ-FVYQHGKASA-N
MW570.86 g/mol
LogP9.70
Rot. Bonds22

About [(1R,2S)-2-[[4-[(Z)-4-ethoxy-2-methyl-4-oxobut-2-enoxy]phenyl]methyl]cyclohexyl] hexadecanoate

[(1R,2S)-2-[[4-[(Z)-4-ethoxy-2-methyl-4-oxobut-2-enoxy]phenyl]methyl]cyclohexyl] hexadecanoate (PubChem CID 44556871) has the molecular formula C36H58O5 and a molecular weight of 570.86 g/mol. Its IUPAC name is [(1R,2S)-2-[[4-[(Z)-4-ethoxy-2-methyl-4-oxobut-2-enoxy]phenyl]methyl]cyclohexyl] hexadecanoate.

Molecular Properties

Compound Name[(1R,2S)-2-[[4-[(Z)-4-ethoxy-2-methyl-4-oxobut-2-enoxy]phenyl]methyl]cyclohexyl] hexadecanoate
PubChem CID44556871
Molecular FormulaC36H58O5
Molecular Weight570.86 g/mol
Exact Mass570.43
IUPAC Name[(1R,2S)-2-[[4-[(Z)-4-ethoxy-2-methyl-4-oxobut-2-enoxy]phenyl]methyl]cyclohexyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)O[C@@H]1CCCC[C@H]1Cc1ccc(OC/C(C)=C\C(=O)OCC)cc1
InChIInChI=1S/C36H58O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-22-35(37)41-34-21-19-18-20-32(34)28-31-23-25-33(26-24-31)40-29-30(3)27-36(38)39-5-2/h23-27,32,34H,4-22,28-29H2,1-3H3/b30-27-/t32-,34+/m0/s1
InChIKeyNTUULURDHIKOBQ-FVYQHGKASA-N
XLogP9.70
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.86
LogP ≤ 59.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-[[4-[(Z)-4-ethoxy-2-methyl-4-oxobut-2-enoxy]phenyl]methyl]cyclohexyl] hexadecanoate?
The IUPAC name of [(1R,2S)-2-[[4-[(Z)-4-ethoxy-2-methyl-4-oxobut-2-enoxy]phenyl]methyl]cyclohexyl] hexadecanoate (CID 44556871) is [(1R,2S)-2-[[4-[(Z)-4-ethoxy-2-methyl-4-oxobut-2-enoxy]phenyl]methyl]cyclohexyl] hexadecanoate.
What is the SMILES notation for [(1R,2S)-2-[[4-[(Z)-4-ethoxy-2-methyl-4-oxobut-2-enoxy]phenyl]methyl]cyclohexyl] hexadecanoate?
The canonical SMILES for [(1R,2S)-2-[[4-[(Z)-4-ethoxy-2-methyl-4-oxobut-2-enoxy]phenyl]methyl]cyclohexyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)O[C@@H]1CCCC[C@H]1Cc1ccc(OC/C(C)=C\C(=O)OCC)cc1.
What is the InChIKey of [(1R,2S)-2-[[4-[(Z)-4-ethoxy-2-methyl-4-oxobut-2-enoxy]phenyl]methyl]cyclohexyl] hexadecanoate?
The InChIKey is NTUULURDHIKOBQ-FVYQHGKASA-N. The full InChI is InChI=1S/C36H58O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-22-35(37)41-34-21-19-18-20-32(34)28-31-23-25-33(26-24-31)40-29-30(3)27-36(38)39-5-2/h23-27,32,34H,4-22,28-29H2,1-3H3/b30-27-/t32-,34+/m0/s1.
What are the key properties of [(1R,2S)-2-[[4-[(Z)-4-ethoxy-2-methyl-4-oxobut-2-enoxy]phenyl]methyl]cyclohexyl] hexadecanoate?
[(1R,2S)-2-[[4-[(Z)-4-ethoxy-2-methyl-4-oxobut-2-enoxy]phenyl]methyl]cyclohexyl] hexadecanoate has a molecular weight of 570.86 g/mol, XLogP of 9.70, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-[[4-[(Z)-4-ethoxy-2-methyl-4-oxobut-2-enoxy]phenyl]methyl]cyclohexyl] hexadecanoate is sourced from PubChem (CID 44556871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).