(4S,5S)-4-(methoxymethoxymethyl)-5-methylcyclopent-2-en-1-one

C9H14O3 — CID 11263746

IUPAC(4S,5S)-4-(methoxymethoxymethyl)-5-methylcyclopent-2-en-1-one
SMILESCOCOC[C@H]1C=CC(=O)[C@H]1C
InChIInChI=1S/C9H14O3/c1-7-8(3-4-9(7)10)5-12-6-11-2/h3-4,7-8H,5-6H2,1-2H3/t7-,8+/m0/s1
InChIKeyTVFNITBQVLNROT-JGVFFNPUSA-N
MW170.21 g/mol
LogP1.00
Rot. Bonds4

About (4S,5S)-4-(methoxymethoxymethyl)-5-methylcyclopent-2-en-1-one

(4S,5S)-4-(methoxymethoxymethyl)-5-methylcyclopent-2-en-1-one (PubChem CID 11263746) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (4S,5S)-4-(methoxymethoxymethyl)-5-methylcyclopent-2-en-1-one.

Molecular Properties

Compound Name(4S,5S)-4-(methoxymethoxymethyl)-5-methylcyclopent-2-en-1-one
PubChem CID11263746
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(4S,5S)-4-(methoxymethoxymethyl)-5-methylcyclopent-2-en-1-one
SMILESCOCOC[C@H]1C=CC(=O)[C@H]1C
InChIInChI=1S/C9H14O3/c1-7-8(3-4-9(7)10)5-12-6-11-2/h3-4,7-8H,5-6H2,1-2H3/t7-,8+/m0/s1
InChIKeyTVFNITBQVLNROT-JGVFFNPUSA-N
XLogP1.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (4S,5S)-4-(methoxymethoxymethyl)-5-methylcyclopent-2-en-1-one?
The IUPAC name of (4S,5S)-4-(methoxymethoxymethyl)-5-methylcyclopent-2-en-1-one (CID 11263746) is (4S,5S)-4-(methoxymethoxymethyl)-5-methylcyclopent-2-en-1-one.
What is the SMILES notation for (4S,5S)-4-(methoxymethoxymethyl)-5-methylcyclopent-2-en-1-one?
The canonical SMILES for (4S,5S)-4-(methoxymethoxymethyl)-5-methylcyclopent-2-en-1-one is COCOC[C@H]1C=CC(=O)[C@H]1C.
What is the InChIKey of (4S,5S)-4-(methoxymethoxymethyl)-5-methylcyclopent-2-en-1-one?
The InChIKey is TVFNITBQVLNROT-JGVFFNPUSA-N. The full InChI is InChI=1S/C9H14O3/c1-7-8(3-4-9(7)10)5-12-6-11-2/h3-4,7-8H,5-6H2,1-2H3/t7-,8+/m0/s1.
What are the key properties of (4S,5S)-4-(methoxymethoxymethyl)-5-methylcyclopent-2-en-1-one?
(4S,5S)-4-(methoxymethoxymethyl)-5-methylcyclopent-2-en-1-one has a molecular weight of 170.21 g/mol, XLogP of 1.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-(methoxymethoxymethyl)-5-methylcyclopent-2-en-1-one is sourced from PubChem (CID 11263746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).