bis(3-ethoxy-2,2-dimethylcyclobutyl) hexanedioate

C22H38O6 — CID 154165375

IUPACbis(3-ethoxy-2,2-dimethylcyclobutyl) hexanedioate
SMILESCCOC1CC(OC(=O)CCCCC(=O)OC2CC(OCC)C2(C)C)C1(C)C
InChIInChI=1S/C22H38O6/c1-7-25-15-13-17(21(15,3)4)27-19(23)11-9-10-12-20(24)28-18-14-16(26-8-2)22(18,5)6/h15-18H,7-14H2,1-6H3
InChIKeyWMNDOJUIHFWFBB-UHFFFAOYSA-N
MW398.54 g/mol
LogP4.04
Rot. Bonds11

About bis(3-ethoxy-2,2-dimethylcyclobutyl) hexanedioate

bis(3-ethoxy-2,2-dimethylcyclobutyl) hexanedioate (PubChem CID 154165375) has the molecular formula C22H38O6 and a molecular weight of 398.54 g/mol. Its IUPAC name is bis(3-ethoxy-2,2-dimethylcyclobutyl) hexanedioate.

Molecular Properties

Compound Namebis(3-ethoxy-2,2-dimethylcyclobutyl) hexanedioate
PubChem CID154165375
Molecular FormulaC22H38O6
Molecular Weight398.54 g/mol
Exact Mass398.27
IUPAC Namebis(3-ethoxy-2,2-dimethylcyclobutyl) hexanedioate
SMILESCCOC1CC(OC(=O)CCCCC(=O)OC2CC(OCC)C2(C)C)C1(C)C
InChIInChI=1S/C22H38O6/c1-7-25-15-13-17(21(15,3)4)27-19(23)11-9-10-12-20(24)28-18-14-16(26-8-2)22(18,5)6/h15-18H,7-14H2,1-6H3
InChIKeyWMNDOJUIHFWFBB-UHFFFAOYSA-N
XLogP4.04
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-6-oxohexanoic acid
CID 114118834
cis-(1S,3R)-3-ethoxy-2,2-dimethylcyclobutan-1-ol
CID 95240890
4-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]butanoic acid
CID 64852310
bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) hexanedioate
CID 18003095
1-(3-ethoxy-2,2-dimethylcyclobutyl)ethanol
CID 130713079
cyclopropyl decanoate
CID 154321154
(1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl) hexanoate
CID 85312889
methyl 2-ethoxy-1-methylcyclopropane-1-carboxylate
CID 13207562
bis[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 9-oxoheptadecanedioate
CID 168962192
tert-butyl 2-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]acetate
CID 81463231
[(1R,4S,6R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl] heptanoate
CID 101195112
acetic acid;[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] octanoate
CID 174817653

Frequently Asked Questions

What is the IUPAC name of bis(3-ethoxy-2,2-dimethylcyclobutyl) hexanedioate?
The IUPAC name of bis(3-ethoxy-2,2-dimethylcyclobutyl) hexanedioate (CID 154165375) is bis(3-ethoxy-2,2-dimethylcyclobutyl) hexanedioate.
What is the SMILES notation for bis(3-ethoxy-2,2-dimethylcyclobutyl) hexanedioate?
The canonical SMILES for bis(3-ethoxy-2,2-dimethylcyclobutyl) hexanedioate is CCOC1CC(OC(=O)CCCCC(=O)OC2CC(OCC)C2(C)C)C1(C)C.
What is the InChIKey of bis(3-ethoxy-2,2-dimethylcyclobutyl) hexanedioate?
The InChIKey is WMNDOJUIHFWFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O6/c1-7-25-15-13-17(21(15,3)4)27-19(23)11-9-10-12-20(24)28-18-14-16(26-8-2)22(18,5)6/h15-18H,7-14H2,1-6H3.
What are the key properties of bis(3-ethoxy-2,2-dimethylcyclobutyl) hexanedioate?
bis(3-ethoxy-2,2-dimethylcyclobutyl) hexanedioate has a molecular weight of 398.54 g/mol, XLogP of 4.04, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-ethoxy-2,2-dimethylcyclobutyl) hexanedioate is sourced from PubChem (CID 154165375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).