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

C21H34O6 — CID 70596718

IUPAC4-(1-methoxypropan-2-yloxy)-2-[8-(2-methoxypropan-2-yloxy)-7-oxooct-1-enyl]cyclopent-2-en-1-one
SMILESCOCC(C)OC1C=C(C=CCCCCC(=O)COC(C)(C)OC)C(=O)C1
InChIInChI=1S/C21H34O6/c1-16(14-24-4)27-19-12-17(20(23)13-19)10-8-6-7-9-11-18(22)15-26-21(2,3)25-5/h8,10,12,16,19H,6-7,9,11,13-15H2,1-5H3
InChIKeyJCYNWCLSXRAICB-UHFFFAOYSA-N
MW382.50 g/mol
LogP3.39
Rot. Bonds14

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

4-(1-methoxypropan-2-yloxy)-2-[8-(2-methoxypropan-2-yloxy)-7-oxooct-1-enyl]cyclopent-2-en-1-one (PubChem CID 70596718) has the molecular formula C21H34O6 and a molecular weight of 382.50 g/mol. Its IUPAC name is 4-(1-methoxypropan-2-yloxy)-2-[8-(2-methoxypropan-2-yloxy)-7-oxooct-1-enyl]cyclopent-2-en-1-one.

Molecular Properties

Compound Name4-(1-methoxypropan-2-yloxy)-2-[8-(2-methoxypropan-2-yloxy)-7-oxooct-1-enyl]cyclopent-2-en-1-one
PubChem CID70596718
Molecular FormulaC21H34O6
Molecular Weight382.50 g/mol
Exact Mass382.24
IUPAC Name4-(1-methoxypropan-2-yloxy)-2-[8-(2-methoxypropan-2-yloxy)-7-oxooct-1-enyl]cyclopent-2-en-1-one
SMILESCOCC(C)OC1C=C(C=CCCCCC(=O)COC(C)(C)OC)C(=O)C1
InChIInChI=1S/C21H34O6/c1-16(14-24-4)27-19-12-17(20(23)13-19)10-8-6-7-9-11-18(22)15-26-21(2,3)25-5/h8,10,12,16,19H,6-7,9,11,13-15H2,1-5H3
InChIKeyJCYNWCLSXRAICB-UHFFFAOYSA-N
XLogP3.39
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methoxypropan-2-yloxy)-2-[8-(2-methoxypropan-2-yloxy)-7-oxooct-1-enyl]cyclopent-2-en-1-one?
The IUPAC name of 4-(1-methoxypropan-2-yloxy)-2-[8-(2-methoxypropan-2-yloxy)-7-oxooct-1-enyl]cyclopent-2-en-1-one (CID 70596718) is 4-(1-methoxypropan-2-yloxy)-2-[8-(2-methoxypropan-2-yloxy)-7-oxooct-1-enyl]cyclopent-2-en-1-one.
What is the SMILES notation for 4-(1-methoxypropan-2-yloxy)-2-[8-(2-methoxypropan-2-yloxy)-7-oxooct-1-enyl]cyclopent-2-en-1-one?
The canonical SMILES for 4-(1-methoxypropan-2-yloxy)-2-[8-(2-methoxypropan-2-yloxy)-7-oxooct-1-enyl]cyclopent-2-en-1-one is COCC(C)OC1C=C(C=CCCCCC(=O)COC(C)(C)OC)C(=O)C1.
What is the InChIKey of 4-(1-methoxypropan-2-yloxy)-2-[8-(2-methoxypropan-2-yloxy)-7-oxooct-1-enyl]cyclopent-2-en-1-one?
The InChIKey is JCYNWCLSXRAICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O6/c1-16(14-24-4)27-19-12-17(20(23)13-19)10-8-6-7-9-11-18(22)15-26-21(2,3)25-5/h8,10,12,16,19H,6-7,9,11,13-15H2,1-5H3.
What are the key properties of 4-(1-methoxypropan-2-yloxy)-2-[8-(2-methoxypropan-2-yloxy)-7-oxooct-1-enyl]cyclopent-2-en-1-one?
4-(1-methoxypropan-2-yloxy)-2-[8-(2-methoxypropan-2-yloxy)-7-oxooct-1-enyl]cyclopent-2-en-1-one has a molecular weight of 382.50 g/mol, XLogP of 3.39, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methoxypropan-2-yloxy)-2-[8-(2-methoxypropan-2-yloxy)-7-oxooct-1-enyl]cyclopent-2-en-1-one is sourced from PubChem (CID 70596718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).