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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Related Compounds

Methyl 7-(5-oxo-3-((tetrahydro-2H-pyran-2-yl)oxy)cyclopent-1-en-1-yl)heptanoate
CID 13216833
dimethyl (5S)-4-but-3-enyl-2-oxo-5-prop-2-enylcyclohex-3-ene-1,3-dicarboxylate
CID 134949649
methyl 2-[[(5S)-5-ethenyl-2,2,6,6-tetramethyl-1,3-dioxan-4-yl]methyl]-5-oxocyclopentene-1-carboxylate
CID 162400093
2,6,10-Trimethyl-3-oxo-12-(tetrahydropyran-2-yloxy)-dodeca-6,10-dienoic acid, methyl ester
CID 5367949
Ethyl 2-(5-ethoxy-4-methyl-3,5-dioxopentyl)-3-methylcyclohexa-1,3-diene-1-carboxylate
CID 11220971
methyl (Z)-7-[3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]hept-5-enoate
CID 12821218
(Z)-Methyl 7-((3R)-5-oxo-3-((tetrahydro-2H-pyran-2-yl)oxy)cyclopent-1-en-1-yl)hept-5-enoate
CID 12821219
7-[(3R)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]heptyl acetate
CID 12960850
Oxan-2-yl 7-[3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate
CID 13046278
4-Tetrahydropyranyloxy-2-(6-carbethoxyhexyl)cyclopent-2-en-1-one
CID 13189515
7-[3-(Oxan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoic acid
CID 13216831
7-[(3R)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoic acid
CID 13216832

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).