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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Related Compounds

methyl 2-[(1R,2S,3S)-3-hydroxy-2-pentylcyclopentyl]acetate
CID 11872416
methyl 2-[(1R,2R,3S)-3-hydroxy-2-pentylcyclopentyl]acetate
CID 7001548
methyl 2-hydroxy-5-(2-methoxy-2-oxoethyl)cyclopentane-1-carboxylate
CID 122550677
methyl 2-[2-(2-methoxy-2-oxoethyl)cycloheptyl]acetate
CID 12704967
methyl 2-(3-methyl-2-pent-2-enylcyclopentyl)acetate
CID 72593148
methyl 2-[3-(hydroxyamino)-2-pent-2-enylcyclopentyl]acetate
CID 74005258
1-(2-ethyl-3-hydroxycyclopentyl)propan-2-one
CID 123791585
methyl 2-[(3S,4S)-4-(2-methoxy-2-oxoethyl)-1,1-dioxothiolan-3-yl]acetate
CID 6555935
methyl 2-[(1R,2S)-2-(bromomethyl)cyclohexyl]acetate
CID 135016573
methyl 2-(2-aminocyclopentyl)acetate;hydrochloride
CID 105447728
methyl 2-(4-ethyl-2,3-dihydroxycyclopentyl)acetate
CID 146165035
methyl 2-[(2R,3S,6R)-6-ethenyl-3-hydroxyoxan-2-yl]acetate
CID 46894836

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).