2-hydroxyethyl 4-methylcyclohex-3-ene-1-carboxylate

C10H16O3 — CID 15135143

IUPAC2-hydroxyethyl 4-methylcyclohex-3-ene-1-carboxylate
SMILESCC1=CCC(C(=O)OCCO)CC1
InChIInChI=1S/C10H16O3/c1-8-2-4-9(5-3-8)10(12)13-7-6-11/h2,9,11H,3-7H2,1H3
InChIKeyNXTAOGWBTAZGTG-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.27
Rot. Bonds3

About 2-hydroxyethyl 4-methylcyclohex-3-ene-1-carboxylate

2-hydroxyethyl 4-methylcyclohex-3-ene-1-carboxylate (PubChem CID 15135143) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is 2-hydroxyethyl 4-methylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name2-hydroxyethyl 4-methylcyclohex-3-ene-1-carboxylate
PubChem CID15135143
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name2-hydroxyethyl 4-methylcyclohex-3-ene-1-carboxylate
SMILESCC1=CCC(C(=O)OCCO)CC1
InChIInChI=1S/C10H16O3/c1-8-2-4-9(5-3-8)10(12)13-7-6-11/h2,9,11H,3-7H2,1H3
InChIKeyNXTAOGWBTAZGTG-UHFFFAOYSA-N
XLogP1.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 4-methylcyclohex-3-ene-1-carboxylate?
The IUPAC name of 2-hydroxyethyl 4-methylcyclohex-3-ene-1-carboxylate (CID 15135143) is 2-hydroxyethyl 4-methylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for 2-hydroxyethyl 4-methylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for 2-hydroxyethyl 4-methylcyclohex-3-ene-1-carboxylate is CC1=CCC(C(=O)OCCO)CC1.
What is the InChIKey of 2-hydroxyethyl 4-methylcyclohex-3-ene-1-carboxylate?
The InChIKey is NXTAOGWBTAZGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-8-2-4-9(5-3-8)10(12)13-7-6-11/h2,9,11H,3-7H2,1H3.
What are the key properties of 2-hydroxyethyl 4-methylcyclohex-3-ene-1-carboxylate?
2-hydroxyethyl 4-methylcyclohex-3-ene-1-carboxylate has a molecular weight of 184.23 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 4-methylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 15135143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).