methyl 2-[2-acetyl-3,5-bis(2-methoxyethoxymethoxy)cyclopentyl]acetate

C18H32O9 — CID 547953

IUPACmethyl 2-[2-acetyl-3,5-bis(2-methoxyethoxymethoxy)cyclopentyl]acetate
SMILESCOCCOCOC1CC(OCOCCOC)C(C(C)=O)C1CC(=O)OC
InChIInChI=1S/C18H32O9/c1-13(19)18-14(9-17(20)23-4)15(26-11-24-7-5-21-2)10-16(18)27-12-25-8-6-22-3/h14-16,18H,5-12H2,1-4H3
InChIKeyFLRSEJKTURKZRT-UHFFFAOYSA-N
MW392.45 g/mol
LogP0.79
Rot. Bonds15

About methyl 2-[2-acetyl-3,5-bis(2-methoxyethoxymethoxy)cyclopentyl]acetate

methyl 2-[2-acetyl-3,5-bis(2-methoxyethoxymethoxy)cyclopentyl]acetate (PubChem CID 547953) has the molecular formula C18H32O9 and a molecular weight of 392.45 g/mol. Its IUPAC name is methyl 2-[2-acetyl-3,5-bis(2-methoxyethoxymethoxy)cyclopentyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-acetyl-3,5-bis(2-methoxyethoxymethoxy)cyclopentyl]acetate
PubChem CID547953
Molecular FormulaC18H32O9
Molecular Weight392.45 g/mol
Exact Mass392.20
IUPAC Namemethyl 2-[2-acetyl-3,5-bis(2-methoxyethoxymethoxy)cyclopentyl]acetate
SMILESCOCCOCOC1CC(OCOCCOC)C(C(C)=O)C1CC(=O)OC
InChIInChI=1S/C18H32O9/c1-13(19)18-14(9-17(20)23-4)15(26-11-24-7-5-21-2)10-16(18)27-12-25-8-6-22-3/h14-16,18H,5-12H2,1-4H3
InChIKeyFLRSEJKTURKZRT-UHFFFAOYSA-N
XLogP0.79
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

methyl 2-[(2S,3S,4R,5R)-2,3,4,5-tetrakis(methoxymethoxy)cyclopentyl]acetate
CID 134916368
Cyclopentane, 1-(S)-acetyl-2-(R)-methoxycarbonylmethyl-4-(R)-(2-methoxyethoxymethoxy)-
CID 547764
2-[5-Acetyloxy-2-methoxycarbonyl-3-(oxan-2-yloxy)cyclopentyl]acetic acid
CID 21440270
Methyl 3-acetyloxy-2-(2-methoxy-2-oxoethyl)-5-(oxan-2-yloxy)cyclopentane-1-carboxylate
CID 54465472
Bis(methoxymethyl) 3,4-bis(methoxymethoxy)cyclopentane-1,2-dicarboxylate
CID 57611451
Bis(ethoxymethyl) 3,4-bis(ethoxymethoxy)cyclopentane-1,2-dicarboxylate
CID 57611454
Bis(2-methoxyethoxymethyl) 3,4-bis(2-methoxyethoxymethoxy)cyclopentane-1,2-dicarboxylate
CID 57611457

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-acetyl-3,5-bis(2-methoxyethoxymethoxy)cyclopentyl]acetate?
The IUPAC name of methyl 2-[2-acetyl-3,5-bis(2-methoxyethoxymethoxy)cyclopentyl]acetate (CID 547953) is methyl 2-[2-acetyl-3,5-bis(2-methoxyethoxymethoxy)cyclopentyl]acetate.
What is the SMILES notation for methyl 2-[2-acetyl-3,5-bis(2-methoxyethoxymethoxy)cyclopentyl]acetate?
The canonical SMILES for methyl 2-[2-acetyl-3,5-bis(2-methoxyethoxymethoxy)cyclopentyl]acetate is COCCOCOC1CC(OCOCCOC)C(C(C)=O)C1CC(=O)OC.
What is the InChIKey of methyl 2-[2-acetyl-3,5-bis(2-methoxyethoxymethoxy)cyclopentyl]acetate?
The InChIKey is FLRSEJKTURKZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O9/c1-13(19)18-14(9-17(20)23-4)15(26-11-24-7-5-21-2)10-16(18)27-12-25-8-6-22-3/h14-16,18H,5-12H2,1-4H3.
What are the key properties of methyl 2-[2-acetyl-3,5-bis(2-methoxyethoxymethoxy)cyclopentyl]acetate?
methyl 2-[2-acetyl-3,5-bis(2-methoxyethoxymethoxy)cyclopentyl]acetate has a molecular weight of 392.45 g/mol, XLogP of 0.79, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-acetyl-3,5-bis(2-methoxyethoxymethoxy)cyclopentyl]acetate is sourced from PubChem (CID 547953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).