methyl (Z)-3-[3-(3-hexyloxiren-2-yl)-2-oxocyclopent-3-en-1-yl]hept-2-enoate

C21H30O4 — CID 67816743

IUPACmethyl (Z)-3-[3-(3-hexyloxiren-2-yl)-2-oxocyclopent-3-en-1-yl]hept-2-enoate
SMILESCCCCCCC1=C(C2=CCC(/C(=C\C(=O)OC)CCCC)C2=O)O1
InChIInChI=1S/C21H30O4/c1-4-6-8-9-11-18-21(25-18)17-13-12-16(20(17)23)15(10-7-5-2)14-19(22)24-3/h13-14,16H,4-12H2,1-3H3/b15-14-
InChIKeyZGHAAQQTZSRFIP-PFONDFGASA-N
MW346.47 g/mol
LogP5.00
Rot. Bonds11

About methyl (Z)-3-[3-(3-hexyloxiren-2-yl)-2-oxocyclopent-3-en-1-yl]hept-2-enoate

methyl (Z)-3-[3-(3-hexyloxiren-2-yl)-2-oxocyclopent-3-en-1-yl]hept-2-enoate (PubChem CID 67816743) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is methyl (Z)-3-[3-(3-hexyloxiren-2-yl)-2-oxocyclopent-3-en-1-yl]hept-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-[3-(3-hexyloxiren-2-yl)-2-oxocyclopent-3-en-1-yl]hept-2-enoate
PubChem CID67816743
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Namemethyl (Z)-3-[3-(3-hexyloxiren-2-yl)-2-oxocyclopent-3-en-1-yl]hept-2-enoate
SMILESCCCCCCC1=C(C2=CCC(/C(=C\C(=O)OC)CCCC)C2=O)O1
InChIInChI=1S/C21H30O4/c1-4-6-8-9-11-18-21(25-18)17-13-12-16(20(17)23)15(10-7-5-2)14-19(22)24-3/h13-14,16H,4-12H2,1-3H3/b15-14-
InChIKeyZGHAAQQTZSRFIP-PFONDFGASA-N
XLogP5.00
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.47
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl (Z)-3-[3-(3-hexyloxiren-2-yl)-2-oxocyclopent-3-en-1-yl]hept-2-enoate?
The IUPAC name of methyl (Z)-3-[3-(3-hexyloxiren-2-yl)-2-oxocyclopent-3-en-1-yl]hept-2-enoate (CID 67816743) is methyl (Z)-3-[3-(3-hexyloxiren-2-yl)-2-oxocyclopent-3-en-1-yl]hept-2-enoate.
What is the SMILES notation for methyl (Z)-3-[3-(3-hexyloxiren-2-yl)-2-oxocyclopent-3-en-1-yl]hept-2-enoate?
The canonical SMILES for methyl (Z)-3-[3-(3-hexyloxiren-2-yl)-2-oxocyclopent-3-en-1-yl]hept-2-enoate is CCCCCCC1=C(C2=CCC(/C(=C\C(=O)OC)CCCC)C2=O)O1.
What is the InChIKey of methyl (Z)-3-[3-(3-hexyloxiren-2-yl)-2-oxocyclopent-3-en-1-yl]hept-2-enoate?
The InChIKey is ZGHAAQQTZSRFIP-PFONDFGASA-N. The full InChI is InChI=1S/C21H30O4/c1-4-6-8-9-11-18-21(25-18)17-13-12-16(20(17)23)15(10-7-5-2)14-19(22)24-3/h13-14,16H,4-12H2,1-3H3/b15-14-.
What are the key properties of methyl (Z)-3-[3-(3-hexyloxiren-2-yl)-2-oxocyclopent-3-en-1-yl]hept-2-enoate?
methyl (Z)-3-[3-(3-hexyloxiren-2-yl)-2-oxocyclopent-3-en-1-yl]hept-2-enoate has a molecular weight of 346.47 g/mol, XLogP of 5.00, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-[3-(3-hexyloxiren-2-yl)-2-oxocyclopent-3-en-1-yl]hept-2-enoate is sourced from PubChem (CID 67816743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).