4-O-[1-(3,3-dimethylcyclohexyl)ethyl] 1-O-ethyl butanedioate

C16H28O4 — CID 170841993

IUPAC4-O-[1-(3,3-dimethylcyclohexyl)ethyl] 1-O-ethyl butanedioate
SMILESCCOC(=O)CCC(=O)OC(C)C1CCCC(C)(C)C1
InChIInChI=1S/C16H28O4/c1-5-19-14(17)8-9-15(18)20-12(2)13-7-6-10-16(3,4)11-13/h12-13H,5-11H2,1-4H3
InChIKeyOJERYJPNRCTNCM-UHFFFAOYSA-N
MW284.40 g/mol
LogP3.48
Rot. Bonds6

About 4-O-[1-(3,3-dimethylcyclohexyl)ethyl] 1-O-ethyl butanedioate

4-O-[1-(3,3-dimethylcyclohexyl)ethyl] 1-O-ethyl butanedioate (PubChem CID 170841993) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is 4-O-[1-(3,3-dimethylcyclohexyl)ethyl] 1-O-ethyl butanedioate.

Molecular Properties

Compound Name4-O-[1-(3,3-dimethylcyclohexyl)ethyl] 1-O-ethyl butanedioate
PubChem CID170841993
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name4-O-[1-(3,3-dimethylcyclohexyl)ethyl] 1-O-ethyl butanedioate
SMILESCCOC(=O)CCC(=O)OC(C)C1CCCC(C)(C)C1
InChIInChI=1S/C16H28O4/c1-5-19-14(17)8-9-15(18)20-12(2)13-7-6-10-16(3,4)11-13/h12-13H,5-11H2,1-4H3
InChIKeyOJERYJPNRCTNCM-UHFFFAOYSA-N
XLogP3.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-O-[1-(3,3-dimethylcyclohexyl)ethyl] 1-O-ethyl butanedioate?
The IUPAC name of 4-O-[1-(3,3-dimethylcyclohexyl)ethyl] 1-O-ethyl butanedioate (CID 170841993) is 4-O-[1-(3,3-dimethylcyclohexyl)ethyl] 1-O-ethyl butanedioate.
What is the SMILES notation for 4-O-[1-(3,3-dimethylcyclohexyl)ethyl] 1-O-ethyl butanedioate?
The canonical SMILES for 4-O-[1-(3,3-dimethylcyclohexyl)ethyl] 1-O-ethyl butanedioate is CCOC(=O)CCC(=O)OC(C)C1CCCC(C)(C)C1.
What is the InChIKey of 4-O-[1-(3,3-dimethylcyclohexyl)ethyl] 1-O-ethyl butanedioate?
The InChIKey is OJERYJPNRCTNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4/c1-5-19-14(17)8-9-15(18)20-12(2)13-7-6-10-16(3,4)11-13/h12-13H,5-11H2,1-4H3.
What are the key properties of 4-O-[1-(3,3-dimethylcyclohexyl)ethyl] 1-O-ethyl butanedioate?
4-O-[1-(3,3-dimethylcyclohexyl)ethyl] 1-O-ethyl butanedioate has a molecular weight of 284.40 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[1-(3,3-dimethylcyclohexyl)ethyl] 1-O-ethyl butanedioate is sourced from PubChem (CID 170841993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).