methyl 7-[2-[7-(oxan-2-yloxy)hept-2-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoate

C25H38O5 — CID 139625810

IUPACmethyl 7-[2-[7-(oxan-2-yloxy)hept-2-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoate
SMILESCOC(=O)CCCCCC=C1C(=O)C=CC1CC=CCCCCOC1CCCCO1
InChIInChI=1S/C25H38O5/c1-28-24(27)15-9-5-4-8-14-22-21(17-18-23(22)26)13-7-3-2-6-11-19-29-25-16-10-12-20-30-25/h3,7,14,17-18,21,25H,2,4-6,8-13,15-16,19-20H2,1H3
InChIKeyWZNNZIWLSHAMOI-UHFFFAOYSA-N
MW418.57 g/mol
LogP5.45
Rot. Bonds14

About methyl 7-[2-[7-(oxan-2-yloxy)hept-2-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoate

methyl 7-[2-[7-(oxan-2-yloxy)hept-2-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoate (PubChem CID 139625810) has the molecular formula C25H38O5 and a molecular weight of 418.57 g/mol. Its IUPAC name is methyl 7-[2-[7-(oxan-2-yloxy)hept-2-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoate.

Molecular Properties

Compound Namemethyl 7-[2-[7-(oxan-2-yloxy)hept-2-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoate
PubChem CID139625810
Molecular FormulaC25H38O5
Molecular Weight418.57 g/mol
Exact Mass418.27
IUPAC Namemethyl 7-[2-[7-(oxan-2-yloxy)hept-2-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoate
SMILESCOC(=O)CCCCCC=C1C(=O)C=CC1CC=CCCCCOC1CCCCO1
InChIInChI=1S/C25H38O5/c1-28-24(27)15-9-5-4-8-14-22-21(17-18-23(22)26)13-7-3-2-6-11-19-29-25-16-10-12-20-30-25/h3,7,14,17-18,21,25H,2,4-6,8-13,15-16,19-20H2,1H3
InChIKeyWZNNZIWLSHAMOI-UHFFFAOYSA-N
XLogP5.45
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.57
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 7-[2-[7-(oxan-2-yloxy)hept-2-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 6-(oxan-2-yloxy)hexanoate
CID 10955377
methyl (Z)-7-[(1S,5E)-5-[(E)-dodec-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
CID 101429474
ethyl 10-(oxan-2-yloxy)dec-7-enoate
CID 71375954
methyl (E)-8-(oxan-2-yloxy)oct-2-enoate
CID 14937208
methyl (6Z,9E)-11-(1,3-dioxan-2-yl)undeca-6,9-dienoate
CID 131863601
methyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-hydroxy-7-methoxyhept-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
CID 145374127
methyl (Z)-6-(oxan-2-yloxy)hex-4-enoate
CID 11310730
(2R)-2-[(E)-dodec-5-enoxy]oxane
CID 125486255
(5Z,14Z)-19-(oxan-2-yloxy)nonadeca-5,14-dien-1-ol
CID 153316547
2-[(6Z,12Z)-octadeca-6,12-dienoxy]oxane
CID 163386037
methyl (Z)-12-(oxan-2-yloxy)octadec-9-enoate
CID 10992948
(E)-14-(oxan-2-yloxy)tetradec-2-enoic acid
CID 71244577

Frequently Asked Questions

What is the IUPAC name of methyl 7-[2-[7-(oxan-2-yloxy)hept-2-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoate?
The IUPAC name of methyl 7-[2-[7-(oxan-2-yloxy)hept-2-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoate (CID 139625810) is methyl 7-[2-[7-(oxan-2-yloxy)hept-2-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoate.
What is the SMILES notation for methyl 7-[2-[7-(oxan-2-yloxy)hept-2-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoate?
The canonical SMILES for methyl 7-[2-[7-(oxan-2-yloxy)hept-2-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoate is COC(=O)CCCCCC=C1C(=O)C=CC1CC=CCCCCOC1CCCCO1.
What is the InChIKey of methyl 7-[2-[7-(oxan-2-yloxy)hept-2-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoate?
The InChIKey is WZNNZIWLSHAMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O5/c1-28-24(27)15-9-5-4-8-14-22-21(17-18-23(22)26)13-7-3-2-6-11-19-29-25-16-10-12-20-30-25/h3,7,14,17-18,21,25H,2,4-6,8-13,15-16,19-20H2,1H3.
What are the key properties of methyl 7-[2-[7-(oxan-2-yloxy)hept-2-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoate?
methyl 7-[2-[7-(oxan-2-yloxy)hept-2-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoate has a molecular weight of 418.57 g/mol, XLogP of 5.45, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[2-[7-(oxan-2-yloxy)hept-2-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoate is sourced from PubChem (CID 139625810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).