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

C24H34O7 — CID 158421420

IUPAC1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-[1-(4-hydroxyphenyl)cyclohexyl] butanedioate
SMILESCCC(C)(C)C(=O)OCCOC(=O)CCC(=O)OC1(c2ccc(O)cc2)CCCCC1
InChIInChI=1S/C24H34O7/c1-4-23(2,3)22(28)30-17-16-29-20(26)12-13-21(27)31-24(14-6-5-7-15-24)18-8-10-19(25)11-9-18/h8-11,25H,4-7,12-17H2,1-3H3
InChIKeyXWVWRDBAWCWHSX-UHFFFAOYSA-N
MW434.53 g/mol
LogP4.40
Rot. Bonds10

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

1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-[1-(4-hydroxyphenyl)cyclohexyl] butanedioate (PubChem CID 158421420) has the molecular formula C24H34O7 and a molecular weight of 434.53 g/mol. Its IUPAC name is 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-[1-(4-hydroxyphenyl)cyclohexyl] butanedioate.

Molecular Properties

Compound Name1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-[1-(4-hydroxyphenyl)cyclohexyl] butanedioate
PubChem CID158421420
Molecular FormulaC24H34O7
Molecular Weight434.53 g/mol
Exact Mass434.23
IUPAC Name1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-[1-(4-hydroxyphenyl)cyclohexyl] butanedioate
SMILESCCC(C)(C)C(=O)OCCOC(=O)CCC(=O)OC1(c2ccc(O)cc2)CCCCC1
InChIInChI=1S/C24H34O7/c1-4-23(2,3)22(28)30-17-16-29-20(26)12-13-21(27)31-24(14-6-5-7-15-24)18-8-10-19(25)11-9-18/h8-11,25H,4-7,12-17H2,1-3H3
InChIKeyXWVWRDBAWCWHSX-UHFFFAOYSA-N
XLogP4.40
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-[1-(4-hydroxyphenyl)cyclohexyl] butanedioate?
The IUPAC name of 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-[1-(4-hydroxyphenyl)cyclohexyl] butanedioate (CID 158421420) is 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-[1-(4-hydroxyphenyl)cyclohexyl] butanedioate.
What is the SMILES notation for 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-[1-(4-hydroxyphenyl)cyclohexyl] butanedioate?
The canonical SMILES for 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-[1-(4-hydroxyphenyl)cyclohexyl] butanedioate is CCC(C)(C)C(=O)OCCOC(=O)CCC(=O)OC1(c2ccc(O)cc2)CCCCC1.
What is the InChIKey of 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-[1-(4-hydroxyphenyl)cyclohexyl] butanedioate?
The InChIKey is XWVWRDBAWCWHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O7/c1-4-23(2,3)22(28)30-17-16-29-20(26)12-13-21(27)31-24(14-6-5-7-15-24)18-8-10-19(25)11-9-18/h8-11,25H,4-7,12-17H2,1-3H3.
What are the key properties of 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-[1-(4-hydroxyphenyl)cyclohexyl] butanedioate?
1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-[1-(4-hydroxyphenyl)cyclohexyl] butanedioate has a molecular weight of 434.53 g/mol, XLogP of 4.40, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-[1-(4-hydroxyphenyl)cyclohexyl] butanedioate is sourced from PubChem (CID 158421420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).