[2-(hydroxymethyl)-3-(methoxymethoxy)cyclopent-3-en-1-yl]methyl acetate

C11H18O5 — CID 172645668

IUPAC[2-(hydroxymethyl)-3-(methoxymethoxy)cyclopent-3-en-1-yl]methyl acetate
SMILESCOCOC1=CCC(COC(C)=O)C1CO
InChIInChI=1S/C11H18O5/c1-8(13)15-6-9-3-4-11(10(9)5-12)16-7-14-2/h4,9-10,12H,3,5-7H2,1-2H3
InChIKeyANQXKKKSVPIJSA-UHFFFAOYSA-N
MW230.26 g/mol
LogP0.68
Rot. Bonds6

About [2-(hydroxymethyl)-3-(methoxymethoxy)cyclopent-3-en-1-yl]methyl acetate

[2-(hydroxymethyl)-3-(methoxymethoxy)cyclopent-3-en-1-yl]methyl acetate (PubChem CID 172645668) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is [2-(hydroxymethyl)-3-(methoxymethoxy)cyclopent-3-en-1-yl]methyl acetate.

Molecular Properties

Compound Name[2-(hydroxymethyl)-3-(methoxymethoxy)cyclopent-3-en-1-yl]methyl acetate
PubChem CID172645668
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Name[2-(hydroxymethyl)-3-(methoxymethoxy)cyclopent-3-en-1-yl]methyl acetate
SMILESCOCOC1=CCC(COC(C)=O)C1CO
InChIInChI=1S/C11H18O5/c1-8(13)15-6-9-3-4-11(10(9)5-12)16-7-14-2/h4,9-10,12H,3,5-7H2,1-2H3
InChIKeyANQXKKKSVPIJSA-UHFFFAOYSA-N
XLogP0.68
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-3-(methoxymethoxy)cyclopent-3-en-1-yl]methyl acetate?
The IUPAC name of [2-(hydroxymethyl)-3-(methoxymethoxy)cyclopent-3-en-1-yl]methyl acetate (CID 172645668) is [2-(hydroxymethyl)-3-(methoxymethoxy)cyclopent-3-en-1-yl]methyl acetate.
What is the SMILES notation for [2-(hydroxymethyl)-3-(methoxymethoxy)cyclopent-3-en-1-yl]methyl acetate?
The canonical SMILES for [2-(hydroxymethyl)-3-(methoxymethoxy)cyclopent-3-en-1-yl]methyl acetate is COCOC1=CCC(COC(C)=O)C1CO.
What is the InChIKey of [2-(hydroxymethyl)-3-(methoxymethoxy)cyclopent-3-en-1-yl]methyl acetate?
The InChIKey is ANQXKKKSVPIJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O5/c1-8(13)15-6-9-3-4-11(10(9)5-12)16-7-14-2/h4,9-10,12H,3,5-7H2,1-2H3.
What are the key properties of [2-(hydroxymethyl)-3-(methoxymethoxy)cyclopent-3-en-1-yl]methyl acetate?
[2-(hydroxymethyl)-3-(methoxymethoxy)cyclopent-3-en-1-yl]methyl acetate has a molecular weight of 230.26 g/mol, XLogP of 0.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-3-(methoxymethoxy)cyclopent-3-en-1-yl]methyl acetate is sourced from PubChem (CID 172645668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).