methyl 7-[(1R,2R)-2-(5-ethoxy-4,4-dimethylpent-1-enyl)-5-oxocyclopentyl]-3-formylhept-2-enoate

C23H36O5 — CID 54526008

IUPACmethyl 7-[(1R,2R)-2-(5-ethoxy-4,4-dimethylpent-1-enyl)-5-oxocyclopentyl]-3-formylhept-2-enoate
SMILESCCOCC(C)(C)CC=C[C@H]1CCC(=O)[C@@H]1CCCCC(C=O)=CC(=O)OC
InChIInChI=1S/C23H36O5/c1-5-28-17-23(2,3)14-8-10-19-12-13-21(25)20(19)11-7-6-9-18(16-24)15-22(26)27-4/h8,10,15-16,19-20H,5-7,9,11-14,17H2,1-4H3/t19-,20+/m0/s1
InChIKeyYTDWGIBRQRLEES-VQTJNVASSA-N
MW392.54 g/mol
LogP4.45
Rot. Bonds13

About methyl 7-[(1R,2R)-2-(5-ethoxy-4,4-dimethylpent-1-enyl)-5-oxocyclopentyl]-3-formylhept-2-enoate

methyl 7-[(1R,2R)-2-(5-ethoxy-4,4-dimethylpent-1-enyl)-5-oxocyclopentyl]-3-formylhept-2-enoate (PubChem CID 54526008) has the molecular formula C23H36O5 and a molecular weight of 392.54 g/mol. Its IUPAC name is methyl 7-[(1R,2R)-2-(5-ethoxy-4,4-dimethylpent-1-enyl)-5-oxocyclopentyl]-3-formylhept-2-enoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R)-2-(5-ethoxy-4,4-dimethylpent-1-enyl)-5-oxocyclopentyl]-3-formylhept-2-enoate
PubChem CID54526008
Molecular FormulaC23H36O5
Molecular Weight392.54 g/mol
Exact Mass392.26
IUPAC Namemethyl 7-[(1R,2R)-2-(5-ethoxy-4,4-dimethylpent-1-enyl)-5-oxocyclopentyl]-3-formylhept-2-enoate
SMILESCCOCC(C)(C)CC=C[C@H]1CCC(=O)[C@@H]1CCCCC(C=O)=CC(=O)OC
InChIInChI=1S/C23H36O5/c1-5-28-17-23(2,3)14-8-10-19-12-13-21(25)20(19)11-7-6-9-18(16-24)15-22(26)27-4/h8,10,15-16,19-20H,5-7,9,11-14,17H2,1-4H3/t19-,20+/m0/s1
InChIKeyYTDWGIBRQRLEES-VQTJNVASSA-N
XLogP4.45
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 7-[(1R,2R)-2-(5-ethoxy-4,4-dimethylpent-1-enyl)-5-oxocyclopentyl]-3-formylhept-2-enoate?
The IUPAC name of methyl 7-[(1R,2R)-2-(5-ethoxy-4,4-dimethylpent-1-enyl)-5-oxocyclopentyl]-3-formylhept-2-enoate (CID 54526008) is methyl 7-[(1R,2R)-2-(5-ethoxy-4,4-dimethylpent-1-enyl)-5-oxocyclopentyl]-3-formylhept-2-enoate.
What is the SMILES notation for methyl 7-[(1R,2R)-2-(5-ethoxy-4,4-dimethylpent-1-enyl)-5-oxocyclopentyl]-3-formylhept-2-enoate?
The canonical SMILES for methyl 7-[(1R,2R)-2-(5-ethoxy-4,4-dimethylpent-1-enyl)-5-oxocyclopentyl]-3-formylhept-2-enoate is CCOCC(C)(C)CC=C[C@H]1CCC(=O)[C@@H]1CCCCC(C=O)=CC(=O)OC.
What is the InChIKey of methyl 7-[(1R,2R)-2-(5-ethoxy-4,4-dimethylpent-1-enyl)-5-oxocyclopentyl]-3-formylhept-2-enoate?
The InChIKey is YTDWGIBRQRLEES-VQTJNVASSA-N. The full InChI is InChI=1S/C23H36O5/c1-5-28-17-23(2,3)14-8-10-19-12-13-21(25)20(19)11-7-6-9-18(16-24)15-22(26)27-4/h8,10,15-16,19-20H,5-7,9,11-14,17H2,1-4H3/t19-,20+/m0/s1.
What are the key properties of methyl 7-[(1R,2R)-2-(5-ethoxy-4,4-dimethylpent-1-enyl)-5-oxocyclopentyl]-3-formylhept-2-enoate?
methyl 7-[(1R,2R)-2-(5-ethoxy-4,4-dimethylpent-1-enyl)-5-oxocyclopentyl]-3-formylhept-2-enoate has a molecular weight of 392.54 g/mol, XLogP of 4.45, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2R)-2-(5-ethoxy-4,4-dimethylpent-1-enyl)-5-oxocyclopentyl]-3-formylhept-2-enoate is sourced from PubChem (CID 54526008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).