butyl 4,5-dimethyl-3,6-dihydro-2H-pyran-2-carboxylate

C12H20O3 — CID 85157481

IUPACbutyl 4,5-dimethyl-3,6-dihydro-2H-pyran-2-carboxylate
SMILESCCCCOC(=O)C1CC(C)=C(C)CO1
InChIInChI=1S/C12H20O3/c1-4-5-6-14-12(13)11-7-9(2)10(3)8-15-11/h11H,4-8H2,1-3H3
InChIKeyKPEPWLBBARBODG-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.45
Rot. Bonds4

About butyl 4,5-dimethyl-3,6-dihydro-2H-pyran-2-carboxylate

butyl 4,5-dimethyl-3,6-dihydro-2H-pyran-2-carboxylate (PubChem CID 85157481) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is butyl 4,5-dimethyl-3,6-dihydro-2H-pyran-2-carboxylate.

Molecular Properties

Compound Namebutyl 4,5-dimethyl-3,6-dihydro-2H-pyran-2-carboxylate
PubChem CID85157481
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Namebutyl 4,5-dimethyl-3,6-dihydro-2H-pyran-2-carboxylate
SMILESCCCCOC(=O)C1CC(C)=C(C)CO1
InChIInChI=1S/C12H20O3/c1-4-5-6-14-12(13)11-7-9(2)10(3)8-15-11/h11H,4-8H2,1-3H3
InChIKeyKPEPWLBBARBODG-UHFFFAOYSA-N
XLogP2.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.45
H-Bond Donors ≤ 50
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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Related Compounds

methyl 4,5-dimethyl-2-(trifluoromethyl)-3,6-dihydro-2H-pyran-2-carboxylate
CID 4920699
2H-Pyran-2,2-dicarboxylic acid, 3,6-dihydro-4,5-dimethyl-, diethyl ester
CID 10956171
ethyl 4,5-dimethyl-3,6-dihydro-2H-pyran-2-carboxylate
CID 11953641
ethyl (2R)-4,5-dimethyl-3,6-dihydro-2H-pyran-2-carboxylate
CID 10877795
methyl (2S,6R)-2-[(E)-pent-2-en-2-yl]-3,6-dihydro-2H-pyran-6-carboxylate
CID 101342640
methyl (2R,6S)-5-methyl-6-propan-2-yl-3,6-dihydro-2H-pyran-2-carboxylate
CID 134862553
methyl (2R,6R)-2-[(E)-pent-2-en-2-yl]-3,6-dihydro-2H-pyran-6-carboxylate
CID 134995940
methyl 4,5-dimethyl-3,6-dihydro-2H-pyran-2-carboxylate
CID 32502
methyl (6S)-3,4-dimethyl-6-(trifluoromethyl)-2,5-dihydropyran-6-carboxylate
CID 7323301
methyl (6R)-3,4-dimethyl-6-(trifluoromethyl)-2,5-dihydropyran-6-carboxylate
CID 7323302
ethyl 4-methyl-3,6-dihydro-2H-pyran-2-carboxylate
CID 10749668
Methyl 4-methyl-3,6-dihydro-2H-pyran-2-carboxylate
CID 15200909

Frequently Asked Questions

What is the IUPAC name of butyl 4,5-dimethyl-3,6-dihydro-2H-pyran-2-carboxylate?
The IUPAC name of butyl 4,5-dimethyl-3,6-dihydro-2H-pyran-2-carboxylate (CID 85157481) is butyl 4,5-dimethyl-3,6-dihydro-2H-pyran-2-carboxylate.
What is the SMILES notation for butyl 4,5-dimethyl-3,6-dihydro-2H-pyran-2-carboxylate?
The canonical SMILES for butyl 4,5-dimethyl-3,6-dihydro-2H-pyran-2-carboxylate is CCCCOC(=O)C1CC(C)=C(C)CO1.
What is the InChIKey of butyl 4,5-dimethyl-3,6-dihydro-2H-pyran-2-carboxylate?
The InChIKey is KPEPWLBBARBODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-4-5-6-14-12(13)11-7-9(2)10(3)8-15-11/h11H,4-8H2,1-3H3.
What are the key properties of butyl 4,5-dimethyl-3,6-dihydro-2H-pyran-2-carboxylate?
butyl 4,5-dimethyl-3,6-dihydro-2H-pyran-2-carboxylate has a molecular weight of 212.29 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4,5-dimethyl-3,6-dihydro-2H-pyran-2-carboxylate is sourced from PubChem (CID 85157481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).