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

C24H34O6 — CID 156625608

IUPAC1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-phenylcyclohexyl) butanedioate
SMILESCCC(C)(C)C(=O)OCCOC(=O)CCC(=O)OC1(c2ccccc2)CCCCC1
InChIInChI=1S/C24H34O6/c1-4-23(2,3)22(27)29-18-17-28-20(25)13-14-21(26)30-24(15-9-6-10-16-24)19-11-7-5-8-12-19/h5,7-8,11-12H,4,6,9-10,13-18H2,1-3H3
InChIKeyCYJPPLOMFCBEOL-UHFFFAOYSA-N
MW418.53 g/mol
LogP4.69
Rot. Bonds10

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

1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-phenylcyclohexyl) butanedioate (PubChem CID 156625608) has the molecular formula C24H34O6 and a molecular weight of 418.53 g/mol. Its IUPAC name is 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-phenylcyclohexyl) butanedioate.

Molecular Properties

Compound Name1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-phenylcyclohexyl) butanedioate
PubChem CID156625608
Molecular FormulaC24H34O6
Molecular Weight418.53 g/mol
Exact Mass418.24
IUPAC Name1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-phenylcyclohexyl) butanedioate
SMILESCCC(C)(C)C(=O)OCCOC(=O)CCC(=O)OC1(c2ccccc2)CCCCC1
InChIInChI=1S/C24H34O6/c1-4-23(2,3)22(27)29-18-17-28-20(25)13-14-21(26)30-24(15-9-6-10-16-24)19-11-7-5-8-12-19/h5,7-8,11-12H,4,6,9-10,13-18H2,1-3H3
InChIKeyCYJPPLOMFCBEOL-UHFFFAOYSA-N
XLogP4.69
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 54.69
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'}

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Related Compounds

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-(3-oxo-1-phenylcyclopentyl) butanedioate
CID 158421416
1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(3-phenyloxolan-3-yl) butanedioate
CID 158421415
1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-ethenylcyclohexyl) butanedioate
CID 158330900
1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-[1-(4-fluorophenyl)cyclohexyl] butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-[1-(furan-2-yl)cyclohexyl] butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-[1-(4-hydroxyphenyl)cyclohexyl] butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(3-oxo-1-phenylcyclopentyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(4-phenyloxan-4-yl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(3-phenyloxolan-3-yl) butanedioate
CID 158421414
4-O-tert-butyl 1-O-(4-phenylpiperidin-4-yl) butanedioate
CID 167316030
2-diphenylphosphoryloxyethyl 2,2-dimethylbutanoate
CID 164525001
4-[4-(2,2-dimethylbutanoyloxy)butoxy]-4-oxobutanoic acid
CID 58715917
CID 59853365
CID 59853365
2-(4-tritylphenoxy)ethyl 2,2-dimethylbutanoate
CID 156654615
(1-methyl-4-phenylpiperidin-4-yl) butanoate;hydrochloride
CID 21125426
[2-[2-(2-methoxy-1-phenylcyclopentyl)oxy-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate
CID 159436775

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-phenylcyclohexyl) butanedioate?
The IUPAC name of 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-phenylcyclohexyl) butanedioate (CID 156625608) is 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-phenylcyclohexyl) butanedioate.
What is the SMILES notation for 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-phenylcyclohexyl) butanedioate?
The canonical SMILES for 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-phenylcyclohexyl) butanedioate is CCC(C)(C)C(=O)OCCOC(=O)CCC(=O)OC1(c2ccccc2)CCCCC1.
What is the InChIKey of 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-phenylcyclohexyl) butanedioate?
The InChIKey is CYJPPLOMFCBEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O6/c1-4-23(2,3)22(27)29-18-17-28-20(25)13-14-21(26)30-24(15-9-6-10-16-24)19-11-7-5-8-12-19/h5,7-8,11-12H,4,6,9-10,13-18H2,1-3H3.
What are the key properties of 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-phenylcyclohexyl) butanedioate?
1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-phenylcyclohexyl) butanedioate has a molecular weight of 418.53 g/mol, XLogP of 4.69, 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-phenylcyclohexyl) butanedioate is sourced from PubChem (CID 156625608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).