2-hydroxyethyl 5-methyl-2-propan-2-ylcyclohexane-1-carboxylate

C13H24O3 — CID 3016006

IUPAC2-hydroxyethyl 5-methyl-2-propan-2-ylcyclohexane-1-carboxylate
SMILESCC1CCC(C(C)C)C(C(=O)OCCO)C1
InChIInChI=1S/C13H24O3/c1-9(2)11-5-4-10(3)8-12(11)13(15)16-7-6-14/h9-12,14H,4-8H2,1-3H3
InChIKeyNNPFZDMSNIETII-UHFFFAOYSA-N
MW228.33 g/mol
LogP2.23
Rot. Bonds4

About 2-hydroxyethyl 5-methyl-2-propan-2-ylcyclohexane-1-carboxylate

2-hydroxyethyl 5-methyl-2-propan-2-ylcyclohexane-1-carboxylate (PubChem CID 3016006) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is 2-hydroxyethyl 5-methyl-2-propan-2-ylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name2-hydroxyethyl 5-methyl-2-propan-2-ylcyclohexane-1-carboxylate
PubChem CID3016006
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name2-hydroxyethyl 5-methyl-2-propan-2-ylcyclohexane-1-carboxylate
SMILESCC1CCC(C(C)C)C(C(=O)OCCO)C1
InChIInChI=1S/C13H24O3/c1-9(2)11-5-4-10(3)8-12(11)13(15)16-7-6-14/h9-12,14H,4-8H2,1-3H3
InChIKeyNNPFZDMSNIETII-UHFFFAOYSA-N
XLogP2.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 5-methyl-2-propan-2-ylcyclohexane-1-carboxylate?
The IUPAC name of 2-hydroxyethyl 5-methyl-2-propan-2-ylcyclohexane-1-carboxylate (CID 3016006) is 2-hydroxyethyl 5-methyl-2-propan-2-ylcyclohexane-1-carboxylate.
What is the SMILES notation for 2-hydroxyethyl 5-methyl-2-propan-2-ylcyclohexane-1-carboxylate?
The canonical SMILES for 2-hydroxyethyl 5-methyl-2-propan-2-ylcyclohexane-1-carboxylate is CC1CCC(C(C)C)C(C(=O)OCCO)C1.
What is the InChIKey of 2-hydroxyethyl 5-methyl-2-propan-2-ylcyclohexane-1-carboxylate?
The InChIKey is NNPFZDMSNIETII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-9(2)11-5-4-10(3)8-12(11)13(15)16-7-6-14/h9-12,14H,4-8H2,1-3H3.
What are the key properties of 2-hydroxyethyl 5-methyl-2-propan-2-ylcyclohexane-1-carboxylate?
2-hydroxyethyl 5-methyl-2-propan-2-ylcyclohexane-1-carboxylate has a molecular weight of 228.33 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 5-methyl-2-propan-2-ylcyclohexane-1-carboxylate is sourced from PubChem (CID 3016006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).