(4-methylcyclohexyl) 3-methyl-3,4-dihydro-2H-pyran-6-carboxylate

C14H22O3 — CID 118583458

IUPAC(4-methylcyclohexyl) 3-methyl-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCC1CCC(OC(=O)C2=CCC(C)CO2)CC1
InChIInChI=1S/C14H22O3/c1-10-3-6-12(7-4-10)17-14(15)13-8-5-11(2)9-16-13/h8,10-12H,3-7,9H2,1-2H3
InChIKeyXLJMCKFHLQDACV-UHFFFAOYSA-N
MW238.33 g/mol
LogP3.05
Rot. Bonds2

About (4-methylcyclohexyl) 3-methyl-3,4-dihydro-2H-pyran-6-carboxylate

(4-methylcyclohexyl) 3-methyl-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 118583458) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is (4-methylcyclohexyl) 3-methyl-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Name(4-methylcyclohexyl) 3-methyl-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID118583458
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name(4-methylcyclohexyl) 3-methyl-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCC1CCC(OC(=O)C2=CCC(C)CO2)CC1
InChIInChI=1S/C14H22O3/c1-10-3-6-12(7-4-10)17-14(15)13-8-5-11(2)9-16-13/h8,10-12H,3-7,9H2,1-2H3
InChIKeyXLJMCKFHLQDACV-UHFFFAOYSA-N
XLogP3.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-methylcyclohexyl) 3-methyl-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of (4-methylcyclohexyl) 3-methyl-3,4-dihydro-2H-pyran-6-carboxylate (CID 118583458) is (4-methylcyclohexyl) 3-methyl-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for (4-methylcyclohexyl) 3-methyl-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for (4-methylcyclohexyl) 3-methyl-3,4-dihydro-2H-pyran-6-carboxylate is CC1CCC(OC(=O)C2=CCC(C)CO2)CC1.
What is the InChIKey of (4-methylcyclohexyl) 3-methyl-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is XLJMCKFHLQDACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-10-3-6-12(7-4-10)17-14(15)13-8-5-11(2)9-16-13/h8,10-12H,3-7,9H2,1-2H3.
What are the key properties of (4-methylcyclohexyl) 3-methyl-3,4-dihydro-2H-pyran-6-carboxylate?
(4-methylcyclohexyl) 3-methyl-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 238.33 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylcyclohexyl) 3-methyl-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 118583458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).