tert-butyl 2-[4-(1,2-dihydroxyethyl)cyclohexyl]acetate

C14H26O4 — CID 157377003

IUPACtert-butyl 2-[4-(1,2-dihydroxyethyl)cyclohexyl]acetate
SMILESCC(C)(C)OC(=O)CC1CCC(C(O)CO)CC1
InChIInChI=1S/C14H26O4/c1-14(2,3)18-13(17)8-10-4-6-11(7-5-10)12(16)9-15/h10-12,15-16H,4-9H2,1-3H3
InChIKeyJGDDHTPEPJIKGJ-UHFFFAOYSA-N
MW258.36 g/mol
LogP1.88
Rot. Bonds4

About tert-butyl 2-[4-(1,2-dihydroxyethyl)cyclohexyl]acetate

tert-butyl 2-[4-(1,2-dihydroxyethyl)cyclohexyl]acetate (PubChem CID 157377003) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is tert-butyl 2-[4-(1,2-dihydroxyethyl)cyclohexyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-(1,2-dihydroxyethyl)cyclohexyl]acetate
PubChem CID157377003
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Nametert-butyl 2-[4-(1,2-dihydroxyethyl)cyclohexyl]acetate
SMILESCC(C)(C)OC(=O)CC1CCC(C(O)CO)CC1
InChIInChI=1S/C14H26O4/c1-14(2,3)18-13(17)8-10-4-6-11(7-5-10)12(16)9-15/h10-12,15-16H,4-9H2,1-3H3
InChIKeyJGDDHTPEPJIKGJ-UHFFFAOYSA-N
XLogP1.88
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(1,2-dihydroxyethyl)cyclohexyl]acetate?
The IUPAC name of tert-butyl 2-[4-(1,2-dihydroxyethyl)cyclohexyl]acetate (CID 157377003) is tert-butyl 2-[4-(1,2-dihydroxyethyl)cyclohexyl]acetate.
What is the SMILES notation for tert-butyl 2-[4-(1,2-dihydroxyethyl)cyclohexyl]acetate?
The canonical SMILES for tert-butyl 2-[4-(1,2-dihydroxyethyl)cyclohexyl]acetate is CC(C)(C)OC(=O)CC1CCC(C(O)CO)CC1.
What is the InChIKey of tert-butyl 2-[4-(1,2-dihydroxyethyl)cyclohexyl]acetate?
The InChIKey is JGDDHTPEPJIKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4/c1-14(2,3)18-13(17)8-10-4-6-11(7-5-10)12(16)9-15/h10-12,15-16H,4-9H2,1-3H3.
What are the key properties of tert-butyl 2-[4-(1,2-dihydroxyethyl)cyclohexyl]acetate?
tert-butyl 2-[4-(1,2-dihydroxyethyl)cyclohexyl]acetate has a molecular weight of 258.36 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(1,2-dihydroxyethyl)cyclohexyl]acetate is sourced from PubChem (CID 157377003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).