2-(8-methoxy-7-oxooct-2-enyl)-4-(2-methoxypropan-2-yloxy)cyclopent-2-en-1-one

C18H28O5 — CID 54210301

IUPAC2-(8-methoxy-7-oxooct-2-enyl)-4-(2-methoxypropan-2-yloxy)cyclopent-2-en-1-one
SMILESCOCC(=O)CCCC=CCC1=CC(OC(C)(C)OC)CC1=O
InChIInChI=1S/C18H28O5/c1-18(2,22-4)23-16-11-14(17(20)12-16)9-7-5-6-8-10-15(19)13-21-3/h5,7,11,16H,6,8-10,12-13H2,1-4H3
InChIKeyPVMNDRQSJGNCQU-UHFFFAOYSA-N
MW324.42 g/mol
LogP2.99
Rot. Bonds11

About 2-(8-methoxy-7-oxooct-2-enyl)-4-(2-methoxypropan-2-yloxy)cyclopent-2-en-1-one

2-(8-methoxy-7-oxooct-2-enyl)-4-(2-methoxypropan-2-yloxy)cyclopent-2-en-1-one (PubChem CID 54210301) has the molecular formula C18H28O5 and a molecular weight of 324.42 g/mol. Its IUPAC name is 2-(8-methoxy-7-oxooct-2-enyl)-4-(2-methoxypropan-2-yloxy)cyclopent-2-en-1-one.

Molecular Properties

Compound Name2-(8-methoxy-7-oxooct-2-enyl)-4-(2-methoxypropan-2-yloxy)cyclopent-2-en-1-one
PubChem CID54210301
Molecular FormulaC18H28O5
Molecular Weight324.42 g/mol
Exact Mass324.19
IUPAC Name2-(8-methoxy-7-oxooct-2-enyl)-4-(2-methoxypropan-2-yloxy)cyclopent-2-en-1-one
SMILESCOCC(=O)CCCC=CCC1=CC(OC(C)(C)OC)CC1=O
InChIInChI=1S/C18H28O5/c1-18(2,22-4)23-16-11-14(17(20)12-16)9-7-5-6-8-10-15(19)13-21-3/h5,7,11,16H,6,8-10,12-13H2,1-4H3
InChIKeyPVMNDRQSJGNCQU-UHFFFAOYSA-N
XLogP2.99
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-7-(3-methoxy-5-oxocyclopenten-1-yl)hept-5-enoate
CID 70584921
[4-methyl-2-[(Z)-2-methyl-4-(5-oxo-2H-furan-4-yl)but-1-enyl]-5-oxopyran-2-yl] acetate
CID 25215301
4-Acetoxy-4-methoxy-2-(3,6,9-tetradecatrienyl)-2-cyclopenten-1-one
CID 129687170
Cmnpd6988
CID 171119893
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
4-(2-methoxypropan-2-yloxy)-2-[(E)-8-(2-methoxypropan-2-yloxy)-7-oxooct-1-enyl]cyclopent-2-en-1-one
CID 20287606
2-[(E)-9,9-dimethoxy-7-oxodec-1-enyl]-4-(2-methoxypropan-2-yloxy)cyclopent-2-en-1-one
CID 20287610
4-(2-Methoxypropan-2-yloxy)-2-[7-(2-methoxypropan-2-yloxy)heptyl]cyclopent-2-en-1-one
CID 20337163
2-[(E)-9,9-dimethoxy-7-oxonon-1-enyl]-4-(1-methoxyethoxy)cyclopent-2-en-1-one
CID 20541539
4-(2-Methoxypropan-2-yloxy)-2-[8-(2-methoxypropan-2-yloxy)-7-oxooctyl]cyclopent-2-en-1-one
CID 20563146
Methyl 7-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate
CID 21413596

Frequently Asked Questions

What is the IUPAC name of 2-(8-methoxy-7-oxooct-2-enyl)-4-(2-methoxypropan-2-yloxy)cyclopent-2-en-1-one?
The IUPAC name of 2-(8-methoxy-7-oxooct-2-enyl)-4-(2-methoxypropan-2-yloxy)cyclopent-2-en-1-one (CID 54210301) is 2-(8-methoxy-7-oxooct-2-enyl)-4-(2-methoxypropan-2-yloxy)cyclopent-2-en-1-one.
What is the SMILES notation for 2-(8-methoxy-7-oxooct-2-enyl)-4-(2-methoxypropan-2-yloxy)cyclopent-2-en-1-one?
The canonical SMILES for 2-(8-methoxy-7-oxooct-2-enyl)-4-(2-methoxypropan-2-yloxy)cyclopent-2-en-1-one is COCC(=O)CCCC=CCC1=CC(OC(C)(C)OC)CC1=O.
What is the InChIKey of 2-(8-methoxy-7-oxooct-2-enyl)-4-(2-methoxypropan-2-yloxy)cyclopent-2-en-1-one?
The InChIKey is PVMNDRQSJGNCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O5/c1-18(2,22-4)23-16-11-14(17(20)12-16)9-7-5-6-8-10-15(19)13-21-3/h5,7,11,16H,6,8-10,12-13H2,1-4H3.
What are the key properties of 2-(8-methoxy-7-oxooct-2-enyl)-4-(2-methoxypropan-2-yloxy)cyclopent-2-en-1-one?
2-(8-methoxy-7-oxooct-2-enyl)-4-(2-methoxypropan-2-yloxy)cyclopent-2-en-1-one has a molecular weight of 324.42 g/mol, XLogP of 2.99, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-methoxy-7-oxooct-2-enyl)-4-(2-methoxypropan-2-yloxy)cyclopent-2-en-1-one is sourced from PubChem (CID 54210301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).