1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-ethenylcyclohexyl) butanedioate

C20H32O6 — CID 158330900

IUPAC1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-ethenylcyclohexyl) butanedioate
SMILESC=CC1(OC(=O)CCC(=O)OCCOC(=O)C(C)(C)CC)CCCCC1
InChIInChI=1S/C20H32O6/c1-5-19(3,4)18(23)25-15-14-24-16(21)10-11-17(22)26-20(6-2)12-8-7-9-13-20/h6H,2,5,7-15H2,1,3-4H3
InChIKeyZAXXCNJRZLPXOM-UHFFFAOYSA-N
MW368.47 g/mol
LogP3.72
Rot. Bonds10

About 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-ethenylcyclohexyl) butanedioate

1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-ethenylcyclohexyl) butanedioate (PubChem CID 158330900) has the molecular formula C20H32O6 and a molecular weight of 368.47 g/mol. Its IUPAC name is 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-ethenylcyclohexyl) butanedioate.

Molecular Properties

Compound Name1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-ethenylcyclohexyl) butanedioate
PubChem CID158330900
Molecular FormulaC20H32O6
Molecular Weight368.47 g/mol
Exact Mass368.22
IUPAC Name1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-ethenylcyclohexyl) butanedioate
SMILESC=CC1(OC(=O)CCC(=O)OCCOC(=O)C(C)(C)CC)CCCCC1
InChIInChI=1S/C20H32O6/c1-5-19(3,4)18(23)25-15-14-24-16(21)10-11-17(22)26-20(6-2)12-8-7-9-13-20/h6H,2,5,7-15H2,1,3-4H3
InChIKeyZAXXCNJRZLPXOM-UHFFFAOYSA-N
XLogP3.72
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1-ethenylcyclopentyl) 2,2-dimethylbutanoate
CID 121402444
1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-[1-(4-hydroxyphenyl)cyclohexyl] butanedioate
CID 158421420
1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-phenylcyclohexyl) butanedioate
CID 156625608
(1-ethenylcyclohexyl) propanoate
CID 21115640
(1-ethenylcyclopentyl) propanoate
CID 146487266
CID 59853365
CID 59853365
2-ethenoxyethyl 2,2-dimethylbutanoate
CID 21026949
2-(5-aminopentanoyloxy)ethyl 2,2-dimethylbutanoate
CID 89221864
4-[4-(2,2-dimethylbutanoyloxy)butoxy]-4-oxobutanoic acid
CID 58715917
2-but-3-enylperoxyethyl 2,2-dimethylbutanoate
CID 58716051
1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(3-oxo-1-phenylcyclopentyl) butanedioate
CID 158421416
(1-ethenylcycloheptyl) 2,2-dimethylbutanoate;(1-ethenylcyclohexyl) 2,2-dimethylbutanoate;(1-ethenylcyclooctyl) 2,2-dimethylbutanoate;(1-ethenylcyclopentyl) 2,2-dimethylbutanoate;[2-[[2-(1-ethoxy-2-methylpropan-2-yl)-2-adamantyl]oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[3-[[2-(1-ethoxy-2-methylpropan-2-yl)-2-adamantyl]oxy]-3-oxopropyl] 2,2-dimethylbutanoate;(1-prop-1-en-2-ylcyclohexyl) 2,2-dimethylbutanoate;(1-prop-1-en-2-ylcyclopentyl) 2,2-dimethylbutanoate
CID 159813805

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-ethenylcyclohexyl) butanedioate?
The IUPAC name of 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-ethenylcyclohexyl) butanedioate (CID 158330900) is 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-ethenylcyclohexyl) butanedioate.
What is the SMILES notation for 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-ethenylcyclohexyl) butanedioate?
The canonical SMILES for 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-ethenylcyclohexyl) butanedioate is C=CC1(OC(=O)CCC(=O)OCCOC(=O)C(C)(C)CC)CCCCC1.
What is the InChIKey of 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-ethenylcyclohexyl) butanedioate?
The InChIKey is ZAXXCNJRZLPXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O6/c1-5-19(3,4)18(23)25-15-14-24-16(21)10-11-17(22)26-20(6-2)12-8-7-9-13-20/h6H,2,5,7-15H2,1,3-4H3.
What are the key properties of 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-ethenylcyclohexyl) butanedioate?
1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-ethenylcyclohexyl) butanedioate has a molecular weight of 368.47 g/mol, XLogP of 3.72, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-ethenylcyclohexyl) butanedioate is sourced from PubChem (CID 158330900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).