methyl 2-[2-(2,2-dimethoxyethyl)-3-hydroxycyclopentyl]acetate

C12H22O5 — CID 139644685

IUPACmethyl 2-[2-(2,2-dimethoxyethyl)-3-hydroxycyclopentyl]acetate
SMILESCOC(=O)CC1CCC(O)C1CC(OC)OC
InChIInChI=1S/C12H22O5/c1-15-11(14)6-8-4-5-10(13)9(8)7-12(16-2)17-3/h8-10,12-13H,4-7H2,1-3H3
InChIKeyRRSREXDGGFGYCG-UHFFFAOYSA-N
MW246.30 g/mol
LogP0.95
Rot. Bonds6

About methyl 2-[2-(2,2-dimethoxyethyl)-3-hydroxycyclopentyl]acetate

methyl 2-[2-(2,2-dimethoxyethyl)-3-hydroxycyclopentyl]acetate (PubChem CID 139644685) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is methyl 2-[2-(2,2-dimethoxyethyl)-3-hydroxycyclopentyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(2,2-dimethoxyethyl)-3-hydroxycyclopentyl]acetate
PubChem CID139644685
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Namemethyl 2-[2-(2,2-dimethoxyethyl)-3-hydroxycyclopentyl]acetate
SMILESCOC(=O)CC1CCC(O)C1CC(OC)OC
InChIInChI=1S/C12H22O5/c1-15-11(14)6-8-4-5-10(13)9(8)7-12(16-2)17-3/h8-10,12-13H,4-7H2,1-3H3
InChIKeyRRSREXDGGFGYCG-UHFFFAOYSA-N
XLogP0.95
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 50.95
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 methyl 2-[2-(2,2-dimethoxyethyl)-3-hydroxycyclopentyl]acetate?
The IUPAC name of methyl 2-[2-(2,2-dimethoxyethyl)-3-hydroxycyclopentyl]acetate (CID 139644685) is methyl 2-[2-(2,2-dimethoxyethyl)-3-hydroxycyclopentyl]acetate.
What is the SMILES notation for methyl 2-[2-(2,2-dimethoxyethyl)-3-hydroxycyclopentyl]acetate?
The canonical SMILES for methyl 2-[2-(2,2-dimethoxyethyl)-3-hydroxycyclopentyl]acetate is COC(=O)CC1CCC(O)C1CC(OC)OC.
What is the InChIKey of methyl 2-[2-(2,2-dimethoxyethyl)-3-hydroxycyclopentyl]acetate?
The InChIKey is RRSREXDGGFGYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5/c1-15-11(14)6-8-4-5-10(13)9(8)7-12(16-2)17-3/h8-10,12-13H,4-7H2,1-3H3.
What are the key properties of methyl 2-[2-(2,2-dimethoxyethyl)-3-hydroxycyclopentyl]acetate?
methyl 2-[2-(2,2-dimethoxyethyl)-3-hydroxycyclopentyl]acetate has a molecular weight of 246.30 g/mol, XLogP of 0.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2,2-dimethoxyethyl)-3-hydroxycyclopentyl]acetate is sourced from PubChem (CID 139644685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).