2-propan-2-yloxyethyl 3-hydroxycyclohexane-1-carboxylate

C12H22O4 — CID 71088948

IUPAC2-propan-2-yloxyethyl 3-hydroxycyclohexane-1-carboxylate
SMILESCC(C)OCCOC(=O)C1CCCC(O)C1
InChIInChI=1S/C12H22O4/c1-9(2)15-6-7-16-12(14)10-4-3-5-11(13)8-10/h9-11,13H,3-8H2,1-2H3
InChIKeyONGFBJPBHILGOS-UHFFFAOYSA-N
MW230.30 g/mol
LogP1.51
Rot. Bonds5

About 2-propan-2-yloxyethyl 3-hydroxycyclohexane-1-carboxylate

2-propan-2-yloxyethyl 3-hydroxycyclohexane-1-carboxylate (PubChem CID 71088948) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is 2-propan-2-yloxyethyl 3-hydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Name2-propan-2-yloxyethyl 3-hydroxycyclohexane-1-carboxylate
PubChem CID71088948
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name2-propan-2-yloxyethyl 3-hydroxycyclohexane-1-carboxylate
SMILESCC(C)OCCOC(=O)C1CCCC(O)C1
InChIInChI=1S/C12H22O4/c1-9(2)15-6-7-16-12(14)10-4-3-5-11(13)8-10/h9-11,13H,3-8H2,1-2H3
InChIKeyONGFBJPBHILGOS-UHFFFAOYSA-N
XLogP1.51
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yloxyethyl 3-hydroxycyclohexane-1-carboxylate?
The IUPAC name of 2-propan-2-yloxyethyl 3-hydroxycyclohexane-1-carboxylate (CID 71088948) is 2-propan-2-yloxyethyl 3-hydroxycyclohexane-1-carboxylate.
What is the SMILES notation for 2-propan-2-yloxyethyl 3-hydroxycyclohexane-1-carboxylate?
The canonical SMILES for 2-propan-2-yloxyethyl 3-hydroxycyclohexane-1-carboxylate is CC(C)OCCOC(=O)C1CCCC(O)C1.
What is the InChIKey of 2-propan-2-yloxyethyl 3-hydroxycyclohexane-1-carboxylate?
The InChIKey is ONGFBJPBHILGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-9(2)15-6-7-16-12(14)10-4-3-5-11(13)8-10/h9-11,13H,3-8H2,1-2H3.
What are the key properties of 2-propan-2-yloxyethyl 3-hydroxycyclohexane-1-carboxylate?
2-propan-2-yloxyethyl 3-hydroxycyclohexane-1-carboxylate has a molecular weight of 230.30 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yloxyethyl 3-hydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 71088948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).