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

C16H26O4 — CID 132991504

IUPACmethyl 6-methyl-4-(2-oxooctyl)-3,4-dihydro-2H-pyran-5-carboxylate
SMILESCCCCCCC(=O)CC1CCOC(C)=C1C(=O)OC
InChIInChI=1S/C16H26O4/c1-4-5-6-7-8-14(17)11-13-9-10-20-12(2)15(13)16(18)19-3/h13H,4-11H2,1-3H3
InChIKeyMDYITXPVZONBMW-UHFFFAOYSA-N
MW282.38 g/mol
LogP3.40
Rot. Bonds8

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

methyl 6-methyl-4-(2-oxooctyl)-3,4-dihydro-2H-pyran-5-carboxylate (PubChem CID 132991504) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is methyl 6-methyl-4-(2-oxooctyl)-3,4-dihydro-2H-pyran-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-4-(2-oxooctyl)-3,4-dihydro-2H-pyran-5-carboxylate
PubChem CID132991504
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Namemethyl 6-methyl-4-(2-oxooctyl)-3,4-dihydro-2H-pyran-5-carboxylate
SMILESCCCCCCC(=O)CC1CCOC(C)=C1C(=O)OC
InChIInChI=1S/C16H26O4/c1-4-5-6-7-8-14(17)11-13-9-10-20-12(2)15(13)16(18)19-3/h13H,4-11H2,1-3H3
InChIKeyMDYITXPVZONBMW-UHFFFAOYSA-N
XLogP3.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

9-Heptyl-4,5,13,14-tetramethyl-2,6,12-trioxatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,13-tetraene-7,11-dione
CID 44142951
Dimethyl 2-cyclohexyl-4,6-dimethylcyclohexa-3,6-diene-1,3-dicarboxylate
CID 15833735
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-Cyclopentene-1-carboxylic acid, 2-methyl-3-oxo-4-pentyl-, ethyl ester
CID 9991799
Triethyl 4-propionylcyclobut-1-ene-1,2,3-tricarboxylate
CID 12123383
Triethyl 4-isobutyrylcyclobut-1-ene-1,2,3-tricarboxylate
CID 12123386
methyl 2-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)acetate
CID 44471724
(E)-Dimethyl 5-(3,7-dimethylocta-2,6-dienyl)-4-methyl-2-oxocyclohex-3-ene-1,3-dicarboxylate
CID 53364442
Dimethyl 4-methyl-5-(3-methylbut-2-enyl)-2-oxocyclohex-3-ene-1,3-dicarboxylate
CID 53364457
3-Ethoxycarbonyl-4-hydroxycyclohex-3-ene-1-carboxylic acid
CID 54687838
Dimethyl 1-methyl-7-oxo-4,5,6,7,8,9-hexahydro-1H-benzo[7]annulene-2,3-dicarboxylate
CID 73330314

Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-4-(2-oxooctyl)-3,4-dihydro-2H-pyran-5-carboxylate?
The IUPAC name of methyl 6-methyl-4-(2-oxooctyl)-3,4-dihydro-2H-pyran-5-carboxylate (CID 132991504) is methyl 6-methyl-4-(2-oxooctyl)-3,4-dihydro-2H-pyran-5-carboxylate.
What is the SMILES notation for methyl 6-methyl-4-(2-oxooctyl)-3,4-dihydro-2H-pyran-5-carboxylate?
The canonical SMILES for methyl 6-methyl-4-(2-oxooctyl)-3,4-dihydro-2H-pyran-5-carboxylate is CCCCCCC(=O)CC1CCOC(C)=C1C(=O)OC.
What is the InChIKey of methyl 6-methyl-4-(2-oxooctyl)-3,4-dihydro-2H-pyran-5-carboxylate?
The InChIKey is MDYITXPVZONBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4/c1-4-5-6-7-8-14(17)11-13-9-10-20-12(2)15(13)16(18)19-3/h13H,4-11H2,1-3H3.
What are the key properties of methyl 6-methyl-4-(2-oxooctyl)-3,4-dihydro-2H-pyran-5-carboxylate?
methyl 6-methyl-4-(2-oxooctyl)-3,4-dihydro-2H-pyran-5-carboxylate has a molecular weight of 282.38 g/mol, XLogP of 3.40, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-4-(2-oxooctyl)-3,4-dihydro-2H-pyran-5-carboxylate is sourced from PubChem (CID 132991504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).