methyl 2-[(E)-3-methyl-6-(oxan-2-yloxy)hex-4-enyl]-5-oxocyclopentene-1-carboxylate

C19H28O5 — CID 10088381

IUPACmethyl 2-[(E)-3-methyl-6-(oxan-2-yloxy)hex-4-enyl]-5-oxocyclopentene-1-carboxylate
SMILESCOC(=O)C1=C(CCC(C)/C=C/COC2CCCCO2)CCC1=O
InChIInChI=1S/C19H28O5/c1-14(6-5-13-24-17-7-3-4-12-23-17)8-9-15-10-11-16(20)18(15)19(21)22-2/h5-6,14,17H,3-4,7-13H2,1-2H3/b6-5+
InChIKeySXASESTULHZLFZ-AATRIKPKSA-N
MW336.43 g/mol
LogP3.33
Rot. Bonds8

About methyl 2-[(E)-3-methyl-6-(oxan-2-yloxy)hex-4-enyl]-5-oxocyclopentene-1-carboxylate

methyl 2-[(E)-3-methyl-6-(oxan-2-yloxy)hex-4-enyl]-5-oxocyclopentene-1-carboxylate (PubChem CID 10088381) has the molecular formula C19H28O5 and a molecular weight of 336.43 g/mol. Its IUPAC name is methyl 2-[(E)-3-methyl-6-(oxan-2-yloxy)hex-4-enyl]-5-oxocyclopentene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(E)-3-methyl-6-(oxan-2-yloxy)hex-4-enyl]-5-oxocyclopentene-1-carboxylate
PubChem CID10088381
Molecular FormulaC19H28O5
Molecular Weight336.43 g/mol
Exact Mass336.19
IUPAC Namemethyl 2-[(E)-3-methyl-6-(oxan-2-yloxy)hex-4-enyl]-5-oxocyclopentene-1-carboxylate
SMILESCOC(=O)C1=C(CCC(C)/C=C/COC2CCCCO2)CCC1=O
InChIInChI=1S/C19H28O5/c1-14(6-5-13-24-17-7-3-4-12-23-17)8-9-15-10-11-16(20)18(15)19(21)22-2/h5-6,14,17H,3-4,7-13H2,1-2H3/b6-5+
InChIKeySXASESTULHZLFZ-AATRIKPKSA-N
XLogP3.33
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-3-methyl-6-(oxan-2-yloxy)hex-4-enyl]-5-oxocyclopentene-1-carboxylate?
The IUPAC name of methyl 2-[(E)-3-methyl-6-(oxan-2-yloxy)hex-4-enyl]-5-oxocyclopentene-1-carboxylate (CID 10088381) is methyl 2-[(E)-3-methyl-6-(oxan-2-yloxy)hex-4-enyl]-5-oxocyclopentene-1-carboxylate.
What is the SMILES notation for methyl 2-[(E)-3-methyl-6-(oxan-2-yloxy)hex-4-enyl]-5-oxocyclopentene-1-carboxylate?
The canonical SMILES for methyl 2-[(E)-3-methyl-6-(oxan-2-yloxy)hex-4-enyl]-5-oxocyclopentene-1-carboxylate is COC(=O)C1=C(CCC(C)/C=C/COC2CCCCO2)CCC1=O.
What is the InChIKey of methyl 2-[(E)-3-methyl-6-(oxan-2-yloxy)hex-4-enyl]-5-oxocyclopentene-1-carboxylate?
The InChIKey is SXASESTULHZLFZ-AATRIKPKSA-N. The full InChI is InChI=1S/C19H28O5/c1-14(6-5-13-24-17-7-3-4-12-23-17)8-9-15-10-11-16(20)18(15)19(21)22-2/h5-6,14,17H,3-4,7-13H2,1-2H3/b6-5+.
What are the key properties of methyl 2-[(E)-3-methyl-6-(oxan-2-yloxy)hex-4-enyl]-5-oxocyclopentene-1-carboxylate?
methyl 2-[(E)-3-methyl-6-(oxan-2-yloxy)hex-4-enyl]-5-oxocyclopentene-1-carboxylate has a molecular weight of 336.43 g/mol, XLogP of 3.33, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-3-methyl-6-(oxan-2-yloxy)hex-4-enyl]-5-oxocyclopentene-1-carboxylate is sourced from PubChem (CID 10088381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).