[2-(3,3-dihydroxypropoxymethoxy)-4-(ethoxymethoxymethyl)cyclohexyl] 2,2-dimethylbutanoate

C20H38O8 — CID 91486087

IUPAC[2-(3,3-dihydroxypropoxymethoxy)-4-(ethoxymethoxymethyl)cyclohexyl] 2,2-dimethylbutanoate
SMILESCCOCOCC1CCC(OC(=O)C(C)(C)CC)C(OCOCCC(O)O)C1
InChIInChI=1S/C20H38O8/c1-5-20(3,4)19(23)28-16-8-7-15(12-26-13-24-6-2)11-17(16)27-14-25-10-9-18(21)22/h15-18,21-22H,5-14H2,1-4H3
InChIKeyFQVFFKNBSBJMRY-UHFFFAOYSA-N
MW406.52 g/mol
LogP2.21
Rot. Bonds14

About [2-(3,3-dihydroxypropoxymethoxy)-4-(ethoxymethoxymethyl)cyclohexyl] 2,2-dimethylbutanoate

[2-(3,3-dihydroxypropoxymethoxy)-4-(ethoxymethoxymethyl)cyclohexyl] 2,2-dimethylbutanoate (PubChem CID 91486087) has the molecular formula C20H38O8 and a molecular weight of 406.52 g/mol. Its IUPAC name is [2-(3,3-dihydroxypropoxymethoxy)-4-(ethoxymethoxymethyl)cyclohexyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[2-(3,3-dihydroxypropoxymethoxy)-4-(ethoxymethoxymethyl)cyclohexyl] 2,2-dimethylbutanoate
PubChem CID91486087
Molecular FormulaC20H38O8
Molecular Weight406.52 g/mol
Exact Mass406.26
IUPAC Name[2-(3,3-dihydroxypropoxymethoxy)-4-(ethoxymethoxymethyl)cyclohexyl] 2,2-dimethylbutanoate
SMILESCCOCOCC1CCC(OC(=O)C(C)(C)CC)C(OCOCCC(O)O)C1
InChIInChI=1S/C20H38O8/c1-5-20(3,4)19(23)28-16-8-7-15(12-26-13-24-6-2)11-17(16)27-14-25-10-9-18(21)22/h15-18,21-22H,5-14H2,1-4H3
InChIKeyFQVFFKNBSBJMRY-UHFFFAOYSA-N
XLogP2.21
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 [2-(3,3-dihydroxypropoxymethoxy)-4-(ethoxymethoxymethyl)cyclohexyl] 2,2-dimethylbutanoate?
The IUPAC name of [2-(3,3-dihydroxypropoxymethoxy)-4-(ethoxymethoxymethyl)cyclohexyl] 2,2-dimethylbutanoate (CID 91486087) is [2-(3,3-dihydroxypropoxymethoxy)-4-(ethoxymethoxymethyl)cyclohexyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [2-(3,3-dihydroxypropoxymethoxy)-4-(ethoxymethoxymethyl)cyclohexyl] 2,2-dimethylbutanoate?
The canonical SMILES for [2-(3,3-dihydroxypropoxymethoxy)-4-(ethoxymethoxymethyl)cyclohexyl] 2,2-dimethylbutanoate is CCOCOCC1CCC(OC(=O)C(C)(C)CC)C(OCOCCC(O)O)C1.
What is the InChIKey of [2-(3,3-dihydroxypropoxymethoxy)-4-(ethoxymethoxymethyl)cyclohexyl] 2,2-dimethylbutanoate?
The InChIKey is FQVFFKNBSBJMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O8/c1-5-20(3,4)19(23)28-16-8-7-15(12-26-13-24-6-2)11-17(16)27-14-25-10-9-18(21)22/h15-18,21-22H,5-14H2,1-4H3.
What are the key properties of [2-(3,3-dihydroxypropoxymethoxy)-4-(ethoxymethoxymethyl)cyclohexyl] 2,2-dimethylbutanoate?
[2-(3,3-dihydroxypropoxymethoxy)-4-(ethoxymethoxymethyl)cyclohexyl] 2,2-dimethylbutanoate has a molecular weight of 406.52 g/mol, XLogP of 2.21, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,3-dihydroxypropoxymethoxy)-4-(ethoxymethoxymethyl)cyclohexyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 91486087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).