4-(2-hydroxyethoxy)-4-methoxy-3-octylcyclopent-2-en-1-one

C16H28O4 — CID 11403378

IUPAC4-(2-hydroxyethoxy)-4-methoxy-3-octylcyclopent-2-en-1-one
SMILESCCCCCCCCC1=CC(=O)CC1(OC)OCCO
InChIInChI=1S/C16H28O4/c1-3-4-5-6-7-8-9-14-12-15(18)13-16(14,19-2)20-11-10-17/h12,17H,3-11,13H2,1-2H3
InChIKeyGNUOVZOLLXEKJZ-UHFFFAOYSA-N
MW284.40 g/mol
LogP2.99
Rot. Bonds11

About 4-(2-hydroxyethoxy)-4-methoxy-3-octylcyclopent-2-en-1-one

4-(2-hydroxyethoxy)-4-methoxy-3-octylcyclopent-2-en-1-one (PubChem CID 11403378) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is 4-(2-hydroxyethoxy)-4-methoxy-3-octylcyclopent-2-en-1-one.

Molecular Properties

Compound Name4-(2-hydroxyethoxy)-4-methoxy-3-octylcyclopent-2-en-1-one
PubChem CID11403378
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name4-(2-hydroxyethoxy)-4-methoxy-3-octylcyclopent-2-en-1-one
SMILESCCCCCCCCC1=CC(=O)CC1(OC)OCCO
InChIInChI=1S/C16H28O4/c1-3-4-5-6-7-8-9-14-12-15(18)13-16(14,19-2)20-11-10-17/h12,17H,3-11,13H2,1-2H3
InChIKeyGNUOVZOLLXEKJZ-UHFFFAOYSA-N
XLogP2.99
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

(5R)-3-[(Z)-hexadec-7-enyl]-4-hydroxy-5-methoxy-5-methylfuran-2-one
CID 163037286
3-[(Z)-hexadec-7-enyl]-4-hydroxy-5-methoxy-5-methylfuran-2-one
CID 54750923
4-(1-Ethoxyethoxy)-2-[7-(1-ethoxyethoxy)heptyl]cyclopent-2-EN-1-one
CID 20292576
4-(2-Methoxypropan-2-yloxy)-2-[7-(2-methoxypropan-2-yloxy)heptyl]cyclopent-2-en-1-one
CID 20337163
Methyl 9-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]nonanoate
CID 21413563
Hexyl 7-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate
CID 21413565
Ethyl 9-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]nonanoate
CID 21413584
Methyl 7-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate
CID 21413596
Hexyl 9-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]nonanoate
CID 21413601
(4R)-4-(1-ethoxyethoxy)-2-[7-(1-ethoxyethoxy)heptyl]cyclopent-2-en-1-one
CID 22806289
7-[3-(2-Hydroxyethoxy)-5-oxocyclopent-1-EN-1-YL]heptanoic acid
CID 23329941
Propan-2-yl 7-[3-(2-hydroxyethoxy)-5-oxocyclopenten-1-yl]heptanoate
CID 53734385

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyethoxy)-4-methoxy-3-octylcyclopent-2-en-1-one?
The IUPAC name of 4-(2-hydroxyethoxy)-4-methoxy-3-octylcyclopent-2-en-1-one (CID 11403378) is 4-(2-hydroxyethoxy)-4-methoxy-3-octylcyclopent-2-en-1-one.
What is the SMILES notation for 4-(2-hydroxyethoxy)-4-methoxy-3-octylcyclopent-2-en-1-one?
The canonical SMILES for 4-(2-hydroxyethoxy)-4-methoxy-3-octylcyclopent-2-en-1-one is CCCCCCCCC1=CC(=O)CC1(OC)OCCO.
What is the InChIKey of 4-(2-hydroxyethoxy)-4-methoxy-3-octylcyclopent-2-en-1-one?
The InChIKey is GNUOVZOLLXEKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4/c1-3-4-5-6-7-8-9-14-12-15(18)13-16(14,19-2)20-11-10-17/h12,17H,3-11,13H2,1-2H3.
What are the key properties of 4-(2-hydroxyethoxy)-4-methoxy-3-octylcyclopent-2-en-1-one?
4-(2-hydroxyethoxy)-4-methoxy-3-octylcyclopent-2-en-1-one has a molecular weight of 284.40 g/mol, XLogP of 2.99, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyethoxy)-4-methoxy-3-octylcyclopent-2-en-1-one is sourced from PubChem (CID 11403378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).