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

C11H18O3 — CID 73116560

IUPACpropan-2-yl 4,5-dimethyl-3,6-dihydro-2H-pyran-2-carboxylate
SMILESCC1=C(C)CC(C(=O)OC(C)C)OC1
InChIInChI=1S/C11H18O3/c1-7(2)14-11(12)10-5-8(3)9(4)6-13-10/h7,10H,5-6H2,1-4H3
InChIKeyCQOBBSHGRNABPF-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.06
Rot. Bonds2

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

propan-2-yl 4,5-dimethyl-3,6-dihydro-2H-pyran-2-carboxylate (PubChem CID 73116560) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is propan-2-yl 4,5-dimethyl-3,6-dihydro-2H-pyran-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4,5-dimethyl-3,6-dihydro-2H-pyran-2-carboxylate
PubChem CID73116560
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Namepropan-2-yl 4,5-dimethyl-3,6-dihydro-2H-pyran-2-carboxylate
SMILESCC1=C(C)CC(C(=O)OC(C)C)OC1
InChIInChI=1S/C11H18O3/c1-7(2)14-11(12)10-5-8(3)9(4)6-13-10/h7,10H,5-6H2,1-4H3
InChIKeyCQOBBSHGRNABPF-UHFFFAOYSA-N
XLogP2.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 propan-2-yl 4,5-dimethyl-3,6-dihydro-2H-pyran-2-carboxylate?
The IUPAC name of propan-2-yl 4,5-dimethyl-3,6-dihydro-2H-pyran-2-carboxylate (CID 73116560) is propan-2-yl 4,5-dimethyl-3,6-dihydro-2H-pyran-2-carboxylate.
What is the SMILES notation for propan-2-yl 4,5-dimethyl-3,6-dihydro-2H-pyran-2-carboxylate?
The canonical SMILES for propan-2-yl 4,5-dimethyl-3,6-dihydro-2H-pyran-2-carboxylate is CC1=C(C)CC(C(=O)OC(C)C)OC1.
What is the InChIKey of propan-2-yl 4,5-dimethyl-3,6-dihydro-2H-pyran-2-carboxylate?
The InChIKey is CQOBBSHGRNABPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-7(2)14-11(12)10-5-8(3)9(4)6-13-10/h7,10H,5-6H2,1-4H3.
What are the key properties of propan-2-yl 4,5-dimethyl-3,6-dihydro-2H-pyran-2-carboxylate?
propan-2-yl 4,5-dimethyl-3,6-dihydro-2H-pyran-2-carboxylate has a molecular weight of 198.26 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4,5-dimethyl-3,6-dihydro-2H-pyran-2-carboxylate is sourced from PubChem (CID 73116560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).