methyl 4-hydroxy-2-methyl-6-pentylcyclohex-2-ene-1-carboxylate

C14H24O3 — CID 2832852

IUPACmethyl 4-hydroxy-2-methyl-6-pentylcyclohex-2-ene-1-carboxylate
SMILESCCCCCC1CC(O)C=C(C)C1C(=O)OC
InChIInChI=1S/C14H24O3/c1-4-5-6-7-11-9-12(15)8-10(2)13(11)14(16)17-3/h8,11-13,15H,4-7,9H2,1-3H3
InChIKeyWQGFGVARUZYEFH-UHFFFAOYSA-N
MW240.34 g/mol
LogP2.68
Rot. Bonds5

About methyl 4-hydroxy-2-methyl-6-pentylcyclohex-2-ene-1-carboxylate

methyl 4-hydroxy-2-methyl-6-pentylcyclohex-2-ene-1-carboxylate (PubChem CID 2832852) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is methyl 4-hydroxy-2-methyl-6-pentylcyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-hydroxy-2-methyl-6-pentylcyclohex-2-ene-1-carboxylate
PubChem CID2832852
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Namemethyl 4-hydroxy-2-methyl-6-pentylcyclohex-2-ene-1-carboxylate
SMILESCCCCCC1CC(O)C=C(C)C1C(=O)OC
InChIInChI=1S/C14H24O3/c1-4-5-6-7-11-9-12(15)8-10(2)13(11)14(16)17-3/h8,11-13,15H,4-7,9H2,1-3H3
InChIKeyWQGFGVARUZYEFH-UHFFFAOYSA-N
XLogP2.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 52.68
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 methyl 4-hydroxy-2-methyl-6-pentylcyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl 4-hydroxy-2-methyl-6-pentylcyclohex-2-ene-1-carboxylate (CID 2832852) is methyl 4-hydroxy-2-methyl-6-pentylcyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl 4-hydroxy-2-methyl-6-pentylcyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl 4-hydroxy-2-methyl-6-pentylcyclohex-2-ene-1-carboxylate is CCCCCC1CC(O)C=C(C)C1C(=O)OC.
What is the InChIKey of methyl 4-hydroxy-2-methyl-6-pentylcyclohex-2-ene-1-carboxylate?
The InChIKey is WQGFGVARUZYEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O3/c1-4-5-6-7-11-9-12(15)8-10(2)13(11)14(16)17-3/h8,11-13,15H,4-7,9H2,1-3H3.
What are the key properties of methyl 4-hydroxy-2-methyl-6-pentylcyclohex-2-ene-1-carboxylate?
methyl 4-hydroxy-2-methyl-6-pentylcyclohex-2-ene-1-carboxylate has a molecular weight of 240.34 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-2-methyl-6-pentylcyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 2832852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).