4-hydroxybutyl 6-methylcyclohex-3-ene-1-carboxylate

C12H20O3 — CID 23524865

IUPAC4-hydroxybutyl 6-methylcyclohex-3-ene-1-carboxylate
SMILESCC1CC=CCC1C(=O)OCCCCO
InChIInChI=1S/C12H20O3/c1-10-6-2-3-7-11(10)12(14)15-9-5-4-8-13/h2-3,10-11,13H,4-9H2,1H3
InChIKeyBHJUCWMGEFCRCF-UHFFFAOYSA-N
MW212.29 g/mol
LogP1.90
Rot. Bonds5

About 4-hydroxybutyl 6-methylcyclohex-3-ene-1-carboxylate

4-hydroxybutyl 6-methylcyclohex-3-ene-1-carboxylate (PubChem CID 23524865) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 4-hydroxybutyl 6-methylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name4-hydroxybutyl 6-methylcyclohex-3-ene-1-carboxylate
PubChem CID23524865
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name4-hydroxybutyl 6-methylcyclohex-3-ene-1-carboxylate
SMILESCC1CC=CCC1C(=O)OCCCCO
InChIInChI=1S/C12H20O3/c1-10-6-2-3-7-11(10)12(14)15-9-5-4-8-13/h2-3,10-11,13H,4-9H2,1H3
InChIKeyBHJUCWMGEFCRCF-UHFFFAOYSA-N
XLogP1.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxybutyl 6-methylcyclohex-3-ene-1-carboxylate?
The IUPAC name of 4-hydroxybutyl 6-methylcyclohex-3-ene-1-carboxylate (CID 23524865) is 4-hydroxybutyl 6-methylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for 4-hydroxybutyl 6-methylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for 4-hydroxybutyl 6-methylcyclohex-3-ene-1-carboxylate is CC1CC=CCC1C(=O)OCCCCO.
What is the InChIKey of 4-hydroxybutyl 6-methylcyclohex-3-ene-1-carboxylate?
The InChIKey is BHJUCWMGEFCRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-10-6-2-3-7-11(10)12(14)15-9-5-4-8-13/h2-3,10-11,13H,4-9H2,1H3.
What are the key properties of 4-hydroxybutyl 6-methylcyclohex-3-ene-1-carboxylate?
4-hydroxybutyl 6-methylcyclohex-3-ene-1-carboxylate has a molecular weight of 212.29 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybutyl 6-methylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 23524865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).