1-O-cyclohexyl 5-O-(2-hydroxyethyl) 2-ethyl-2,4,4-trimethylpentanedioate

C18H32O5 — CID 54002793

IUPAC1-O-cyclohexyl 5-O-(2-hydroxyethyl) 2-ethyl-2,4,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OCCO)C(=O)OC1CCCCC1
InChIInChI=1S/C18H32O5/c1-5-18(4,13-17(2,3)15(20)22-12-11-19)16(21)23-14-9-7-6-8-10-14/h14,19H,5-13H2,1-4H3
InChIKeyKMUHVXHFETZFMZ-UHFFFAOYSA-N
MW328.45 g/mol
LogP3.23
Rot. Bonds8

About 1-O-cyclohexyl 5-O-(2-hydroxyethyl) 2-ethyl-2,4,4-trimethylpentanedioate

1-O-cyclohexyl 5-O-(2-hydroxyethyl) 2-ethyl-2,4,4-trimethylpentanedioate (PubChem CID 54002793) has the molecular formula C18H32O5 and a molecular weight of 328.45 g/mol. Its IUPAC name is 1-O-cyclohexyl 5-O-(2-hydroxyethyl) 2-ethyl-2,4,4-trimethylpentanedioate.

Molecular Properties

Compound Name1-O-cyclohexyl 5-O-(2-hydroxyethyl) 2-ethyl-2,4,4-trimethylpentanedioate
PubChem CID54002793
Molecular FormulaC18H32O5
Molecular Weight328.45 g/mol
Exact Mass328.22
IUPAC Name1-O-cyclohexyl 5-O-(2-hydroxyethyl) 2-ethyl-2,4,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OCCO)C(=O)OC1CCCCC1
InChIInChI=1S/C18H32O5/c1-5-18(4,13-17(2,3)15(20)22-12-11-19)16(21)23-14-9-7-6-8-10-14/h14,19H,5-13H2,1-4H3
InChIKeyKMUHVXHFETZFMZ-UHFFFAOYSA-N
XLogP3.23
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-O-cyclohexyl 5-O-(2-hydroxyethyl) 2-ethyl-2,4,4-trimethylpentanedioate?
The IUPAC name of 1-O-cyclohexyl 5-O-(2-hydroxyethyl) 2-ethyl-2,4,4-trimethylpentanedioate (CID 54002793) is 1-O-cyclohexyl 5-O-(2-hydroxyethyl) 2-ethyl-2,4,4-trimethylpentanedioate.
What is the SMILES notation for 1-O-cyclohexyl 5-O-(2-hydroxyethyl) 2-ethyl-2,4,4-trimethylpentanedioate?
The canonical SMILES for 1-O-cyclohexyl 5-O-(2-hydroxyethyl) 2-ethyl-2,4,4-trimethylpentanedioate is CCC(C)(CC(C)(C)C(=O)OCCO)C(=O)OC1CCCCC1.
What is the InChIKey of 1-O-cyclohexyl 5-O-(2-hydroxyethyl) 2-ethyl-2,4,4-trimethylpentanedioate?
The InChIKey is KMUHVXHFETZFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O5/c1-5-18(4,13-17(2,3)15(20)22-12-11-19)16(21)23-14-9-7-6-8-10-14/h14,19H,5-13H2,1-4H3.
What are the key properties of 1-O-cyclohexyl 5-O-(2-hydroxyethyl) 2-ethyl-2,4,4-trimethylpentanedioate?
1-O-cyclohexyl 5-O-(2-hydroxyethyl) 2-ethyl-2,4,4-trimethylpentanedioate has a molecular weight of 328.45 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-cyclohexyl 5-O-(2-hydroxyethyl) 2-ethyl-2,4,4-trimethylpentanedioate is sourced from PubChem (CID 54002793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).