methyl 4-(3,3-dimethyl-2-oxobutyl)-6-methyl-3,4-dihydro-2H-pyran-5-carboxylate

C14H22O4 — CID 132991506

IUPACmethyl 4-(3,3-dimethyl-2-oxobutyl)-6-methyl-3,4-dihydro-2H-pyran-5-carboxylate
SMILESCOC(=O)C1=C(C)OCCC1CC(=O)C(C)(C)C
InChIInChI=1S/C14H22O4/c1-9-12(13(16)17-5)10(6-7-18-9)8-11(15)14(2,3)4/h10H,6-8H2,1-5H3
InChIKeyVOCQFLXIOSWCAW-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.48
Rot. Bonds3

About methyl 4-(3,3-dimethyl-2-oxobutyl)-6-methyl-3,4-dihydro-2H-pyran-5-carboxylate

methyl 4-(3,3-dimethyl-2-oxobutyl)-6-methyl-3,4-dihydro-2H-pyran-5-carboxylate (PubChem CID 132991506) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is methyl 4-(3,3-dimethyl-2-oxobutyl)-6-methyl-3,4-dihydro-2H-pyran-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3,3-dimethyl-2-oxobutyl)-6-methyl-3,4-dihydro-2H-pyran-5-carboxylate
PubChem CID132991506
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Namemethyl 4-(3,3-dimethyl-2-oxobutyl)-6-methyl-3,4-dihydro-2H-pyran-5-carboxylate
SMILESCOC(=O)C1=C(C)OCCC1CC(=O)C(C)(C)C
InChIInChI=1S/C14H22O4/c1-9-12(13(16)17-5)10(6-7-18-9)8-11(15)14(2,3)4/h10H,6-8H2,1-5H3
InChIKeyVOCQFLXIOSWCAW-UHFFFAOYSA-N
XLogP2.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-(3,3-dimethyl-2-oxobutyl)-6-methyl-3,4-dihydro-2H-pyran-5-carboxylate with MolForge

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Related Compounds

Benzopyran-3-carboxylic acid, (4H)-1-5,6,7,8-tetrahydro-2,4,4,7-tetramethyl-, ethyl ester
CID 140399
ethyl 5-acetyl-2-fluoro-6-methyl-4-(2-methylpropyl)-4H-pyran-3-carboxylate
CID 141394225
1-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-3-oxo-, ethyl ester
CID 586472
1-Cyclopentene-1-carboxylic acid, 2-methyl-3-oxo-4-pentyl-, ethyl ester
CID 9991799
3-Ethoxycarbonyl-4-hydroxycyclohex-3-ene-1-carboxylic acid
CID 54687838
ethyl (3R,4R)-4-butyl-6-methyl-2-oxo-3-propyl-3,4-dihydropyran-5-carboxylate
CID 102596020
ethyl (3R,4R)-4-butyl-6-methyl-2-oxo-3-propan-2-yl-3,4-dihydropyran-5-carboxylate
CID 102596022
Ethyl 3-(4,4-dimethyl-6-oxo-2-prop-2-enoxycyclohexen-1-yl)propanoate
CID 135024546
Ethyl 3-(4-methyl-6-oxo-2-prop-2-enoxycyclohexen-1-yl)propanoate
CID 135041479
Ethyl 3-(2-methoxy-4-methyl-6-oxocyclohexen-1-yl)propanoate
CID 135041487
Ethyl 3-(2-methoxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propanoate
CID 135041521
ethyl 5-acetyl-4-butyl-2-fluoro-6-methyl-4H-pyran-3-carboxylate
CID 122392930

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,3-dimethyl-2-oxobutyl)-6-methyl-3,4-dihydro-2H-pyran-5-carboxylate?
The IUPAC name of methyl 4-(3,3-dimethyl-2-oxobutyl)-6-methyl-3,4-dihydro-2H-pyran-5-carboxylate (CID 132991506) is methyl 4-(3,3-dimethyl-2-oxobutyl)-6-methyl-3,4-dihydro-2H-pyran-5-carboxylate.
What is the SMILES notation for methyl 4-(3,3-dimethyl-2-oxobutyl)-6-methyl-3,4-dihydro-2H-pyran-5-carboxylate?
The canonical SMILES for methyl 4-(3,3-dimethyl-2-oxobutyl)-6-methyl-3,4-dihydro-2H-pyran-5-carboxylate is COC(=O)C1=C(C)OCCC1CC(=O)C(C)(C)C.
What is the InChIKey of methyl 4-(3,3-dimethyl-2-oxobutyl)-6-methyl-3,4-dihydro-2H-pyran-5-carboxylate?
The InChIKey is VOCQFLXIOSWCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-9-12(13(16)17-5)10(6-7-18-9)8-11(15)14(2,3)4/h10H,6-8H2,1-5H3.
What are the key properties of methyl 4-(3,3-dimethyl-2-oxobutyl)-6-methyl-3,4-dihydro-2H-pyran-5-carboxylate?
methyl 4-(3,3-dimethyl-2-oxobutyl)-6-methyl-3,4-dihydro-2H-pyran-5-carboxylate has a molecular weight of 254.33 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,3-dimethyl-2-oxobutyl)-6-methyl-3,4-dihydro-2H-pyran-5-carboxylate is sourced from PubChem (CID 132991506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).