methyl (Z,2S,4S)-2-acetyloxy-4-methyl-2-[(1S)-1-methylcyclopent-2-en-1-yl]undec-6-enoate

C21H33O4+ — CID 134973611

IUPACmethyl (Z,2S,4S)-2-acetyloxy-4-methyl-2-[(1S)-1-methylcyclopent-2-en-1-yl]undec-6-enoate
SMILESCCCC/C=C\C[C@H](C)C[C@@](OC(C)=O)(C(=O)OC)[C@]1(C)C=C[CH+]C1
InChIInChI=1S/C21H33O4/c1-6-7-8-9-10-13-17(2)16-21(19(23)24-5,25-18(3)22)20(4)14-11-12-15-20/h9-12,14,17H,6-8,13,15-16H2,1-5H3/q+1/b10-9-/t17-,20+,21+/m0/s1
InChIKeyIJYPEZSBZKKSLZ-PMIISDCWSA-N
MW349.49 g/mol
LogP4.79
Rot. Bonds10

About methyl (Z,2S,4S)-2-acetyloxy-4-methyl-2-[(1S)-1-methylcyclopent-2-en-1-yl]undec-6-enoate

methyl (Z,2S,4S)-2-acetyloxy-4-methyl-2-[(1S)-1-methylcyclopent-2-en-1-yl]undec-6-enoate (PubChem CID 134973611) has the molecular formula C21H33O4+ and a molecular weight of 349.49 g/mol. Its IUPAC name is methyl (Z,2S,4S)-2-acetyloxy-4-methyl-2-[(1S)-1-methylcyclopent-2-en-1-yl]undec-6-enoate.

Molecular Properties

Compound Namemethyl (Z,2S,4S)-2-acetyloxy-4-methyl-2-[(1S)-1-methylcyclopent-2-en-1-yl]undec-6-enoate
PubChem CID134973611
Molecular FormulaC21H33O4+
Molecular Weight349.49 g/mol
Exact Mass349.24
IUPAC Namemethyl (Z,2S,4S)-2-acetyloxy-4-methyl-2-[(1S)-1-methylcyclopent-2-en-1-yl]undec-6-enoate
SMILESCCCC/C=C\C[C@H](C)C[C@@](OC(C)=O)(C(=O)OC)[C@]1(C)C=C[CH+]C1
InChIInChI=1S/C21H33O4/c1-6-7-8-9-10-13-17(2)16-21(19(23)24-5,25-18(3)22)20(4)14-11-12-15-20/h9-12,14,17H,6-8,13,15-16H2,1-5H3/q+1/b10-9-/t17-,20+,21+/m0/s1
InChIKeyIJYPEZSBZKKSLZ-PMIISDCWSA-N
XLogP4.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.49
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (Z,2S,4S)-2-acetyloxy-4-methyl-2-[(1S)-1-methylcyclopent-2-en-1-yl]undec-6-enoate with MolForge

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Launch Full Analysis

Related Compounds

(1r,3r)-[2,2-Dimethyl-3-(2-methylprop-1-enyl)cyclopropyl] methyl (r)-2-acetoxy-3-methylbutanoate
CID 129864760
methyl (Z,2R,4S)-2-acetyloxy-4-methyl-2-[(1S)-1-methylcyclopent-2-en-1-yl]undec-6-enoate
CID 134973613
tert-butyl 2-[2-[2-[(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]ethoxy]ethoxy]acetate
CID 10594290
methyl 7-[(1R,2R)-2-(4-methyl-4-propoxypent-1-enyl)-5-oxocyclopentyl]-2-oxoheptanoate
CID 53792183
methyl 7-[(1R,2R)-2-(5-ethoxy-4,4-dimethylpent-1-enyl)-5-oxocyclopentyl]-2-oxoheptanoate
CID 54256633
methyl (2R,3R)-2-cyclopentyl-2,11-dihydroxy-3-(6-hydroxy-2-methylhex-3-en-2-yl)undec-4-enoate
CID 54435953
methyl (2R)-2-acetyloxy-7-[(1R,2S,3R)-2-(4,4-dimethyloct-1-enyl)-3-methyl-5-oxocyclopentyl]hept-5-enoate
CID 56606103
(1-ethoxy-3-methyl-1-oxobutan-2-yl) 2-[(Z)-3-methylnon-1-enyl]dodecanoate
CID 58356927
[2-(1-Methylcyclohexyl)oxy-2-oxoethyl] 2,3,6,6-tetramethyl-2-(2-methylprop-1-enyl)heptanoate
CID 71054434
(1-ethoxy-3-methyl-1-oxobutan-2-yl) (Z)-2-hexyl-5-methylundec-3-enoate
CID 88881961
(1-ethoxy-1-oxopropan-2-yl) (Z)-2-hexyl-5-methylundec-3-enoate
CID 88881974
(1-ethoxy-1-oxopropan-2-yl) (Z)-2-hexyl-5-methylnon-3-enoate
CID 88881976

Frequently Asked Questions

What is the IUPAC name of methyl (Z,2S,4S)-2-acetyloxy-4-methyl-2-[(1S)-1-methylcyclopent-2-en-1-yl]undec-6-enoate?
The IUPAC name of methyl (Z,2S,4S)-2-acetyloxy-4-methyl-2-[(1S)-1-methylcyclopent-2-en-1-yl]undec-6-enoate (CID 134973611) is methyl (Z,2S,4S)-2-acetyloxy-4-methyl-2-[(1S)-1-methylcyclopent-2-en-1-yl]undec-6-enoate.
What is the SMILES notation for methyl (Z,2S,4S)-2-acetyloxy-4-methyl-2-[(1S)-1-methylcyclopent-2-en-1-yl]undec-6-enoate?
The canonical SMILES for methyl (Z,2S,4S)-2-acetyloxy-4-methyl-2-[(1S)-1-methylcyclopent-2-en-1-yl]undec-6-enoate is CCCC/C=C\C[C@H](C)C[C@@](OC(C)=O)(C(=O)OC)[C@]1(C)C=C[CH+]C1.
What is the InChIKey of methyl (Z,2S,4S)-2-acetyloxy-4-methyl-2-[(1S)-1-methylcyclopent-2-en-1-yl]undec-6-enoate?
The InChIKey is IJYPEZSBZKKSLZ-PMIISDCWSA-N. The full InChI is InChI=1S/C21H33O4/c1-6-7-8-9-10-13-17(2)16-21(19(23)24-5,25-18(3)22)20(4)14-11-12-15-20/h9-12,14,17H,6-8,13,15-16H2,1-5H3/q+1/b10-9-/t17-,20+,21+/m0/s1.
What are the key properties of methyl (Z,2S,4S)-2-acetyloxy-4-methyl-2-[(1S)-1-methylcyclopent-2-en-1-yl]undec-6-enoate?
methyl (Z,2S,4S)-2-acetyloxy-4-methyl-2-[(1S)-1-methylcyclopent-2-en-1-yl]undec-6-enoate has a molecular weight of 349.49 g/mol, XLogP of 4.79, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z,2S,4S)-2-acetyloxy-4-methyl-2-[(1S)-1-methylcyclopent-2-en-1-yl]undec-6-enoate is sourced from PubChem (CID 134973611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).