4-(2-methoxypropan-2-yloxy)-2-[8-(2-methoxypropan-2-yloxy)-7-oxooct-5-enyl]cyclopent-2-en-1-one

C21H34O6 — CID 70573086

IUPAC4-(2-methoxypropan-2-yloxy)-2-[8-(2-methoxypropan-2-yloxy)-7-oxooct-5-enyl]cyclopent-2-en-1-one
SMILESCOC(C)(C)OCC(=O)C=CCCCCC1=CC(OC(C)(C)OC)CC1=O
InChIInChI=1S/C21H34O6/c1-20(2,24-5)26-15-17(22)12-10-8-7-9-11-16-13-18(14-19(16)23)27-21(3,4)25-6/h10,12-13,18H,7-9,11,14-15H2,1-6H3
InChIKeyKJJWMNGLLCTBNY-UHFFFAOYSA-N
MW382.50 g/mol
LogP3.74
Rot. Bonds13

About 4-(2-methoxypropan-2-yloxy)-2-[8-(2-methoxypropan-2-yloxy)-7-oxooct-5-enyl]cyclopent-2-en-1-one

4-(2-methoxypropan-2-yloxy)-2-[8-(2-methoxypropan-2-yloxy)-7-oxooct-5-enyl]cyclopent-2-en-1-one (PubChem CID 70573086) has the molecular formula C21H34O6 and a molecular weight of 382.50 g/mol. Its IUPAC name is 4-(2-methoxypropan-2-yloxy)-2-[8-(2-methoxypropan-2-yloxy)-7-oxooct-5-enyl]cyclopent-2-en-1-one.

Molecular Properties

Compound Name4-(2-methoxypropan-2-yloxy)-2-[8-(2-methoxypropan-2-yloxy)-7-oxooct-5-enyl]cyclopent-2-en-1-one
PubChem CID70573086
Molecular FormulaC21H34O6
Molecular Weight382.50 g/mol
Exact Mass382.24
IUPAC Name4-(2-methoxypropan-2-yloxy)-2-[8-(2-methoxypropan-2-yloxy)-7-oxooct-5-enyl]cyclopent-2-en-1-one
SMILESCOC(C)(C)OCC(=O)C=CCCCCC1=CC(OC(C)(C)OC)CC1=O
InChIInChI=1S/C21H34O6/c1-20(2,24-5)26-15-17(22)12-10-8-7-9-11-16-13-18(14-19(16)23)27-21(3,4)25-6/h10,12-13,18H,7-9,11,14-15H2,1-6H3
InChIKeyKJJWMNGLLCTBNY-UHFFFAOYSA-N
XLogP3.74
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 53.74
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxypropan-2-yloxy)-2-[8-(2-methoxypropan-2-yloxy)-7-oxooct-5-enyl]cyclopent-2-en-1-one?
The IUPAC name of 4-(2-methoxypropan-2-yloxy)-2-[8-(2-methoxypropan-2-yloxy)-7-oxooct-5-enyl]cyclopent-2-en-1-one (CID 70573086) is 4-(2-methoxypropan-2-yloxy)-2-[8-(2-methoxypropan-2-yloxy)-7-oxooct-5-enyl]cyclopent-2-en-1-one.
What is the SMILES notation for 4-(2-methoxypropan-2-yloxy)-2-[8-(2-methoxypropan-2-yloxy)-7-oxooct-5-enyl]cyclopent-2-en-1-one?
The canonical SMILES for 4-(2-methoxypropan-2-yloxy)-2-[8-(2-methoxypropan-2-yloxy)-7-oxooct-5-enyl]cyclopent-2-en-1-one is COC(C)(C)OCC(=O)C=CCCCCC1=CC(OC(C)(C)OC)CC1=O.
What is the InChIKey of 4-(2-methoxypropan-2-yloxy)-2-[8-(2-methoxypropan-2-yloxy)-7-oxooct-5-enyl]cyclopent-2-en-1-one?
The InChIKey is KJJWMNGLLCTBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O6/c1-20(2,24-5)26-15-17(22)12-10-8-7-9-11-16-13-18(14-19(16)23)27-21(3,4)25-6/h10,12-13,18H,7-9,11,14-15H2,1-6H3.
What are the key properties of 4-(2-methoxypropan-2-yloxy)-2-[8-(2-methoxypropan-2-yloxy)-7-oxooct-5-enyl]cyclopent-2-en-1-one?
4-(2-methoxypropan-2-yloxy)-2-[8-(2-methoxypropan-2-yloxy)-7-oxooct-5-enyl]cyclopent-2-en-1-one has a molecular weight of 382.50 g/mol, XLogP of 3.74, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxypropan-2-yloxy)-2-[8-(2-methoxypropan-2-yloxy)-7-oxooct-5-enyl]cyclopent-2-en-1-one is sourced from PubChem (CID 70573086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).