dimethyl 2-methyl-2-pentylpyran-3,5-dicarboxylate

C15H22O5 — CID 177248587

IUPACdimethyl 2-methyl-2-pentylpyran-3,5-dicarboxylate
SMILESCCCCCC1(C)OC=C(C(=O)OC)C=C1C(=O)OC
InChIInChI=1S/C15H22O5/c1-5-6-7-8-15(2)12(14(17)19-4)9-11(10-20-15)13(16)18-3/h9-10H,5-8H2,1-4H3
InChIKeyNYAQADKHVKDPFY-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.51
Rot. Bonds6

About dimethyl 2-methyl-2-pentylpyran-3,5-dicarboxylate

dimethyl 2-methyl-2-pentylpyran-3,5-dicarboxylate (PubChem CID 177248587) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is dimethyl 2-methyl-2-pentylpyran-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-methyl-2-pentylpyran-3,5-dicarboxylate
PubChem CID177248587
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Namedimethyl 2-methyl-2-pentylpyran-3,5-dicarboxylate
SMILESCCCCCC1(C)OC=C(C(=O)OC)C=C1C(=O)OC
InChIInChI=1S/C15H22O5/c1-5-6-7-8-15(2)12(14(17)19-4)9-11(10-20-15)13(16)18-3/h9-10H,5-8H2,1-4H3
InChIKeyNYAQADKHVKDPFY-UHFFFAOYSA-N
XLogP2.51
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Tricholactone
CID 146683654
15-methoxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-benzo[c][1]oxacyclododecine-1,12,13-trione
CID 139587163
Ethyl 2-methyl-6-oxo-4-pentylpyran-3-carboxylate
CID 101410529
Dimethyl 9-(trifluoromethyl)-1-oxaspiro[5.5]undeca-2,4-diene-3,5-dicarboxylate
CID 177248621
methyl (2Z)-2-(4,5-dibutyl-6,6-diethyl-2-oxopyran-3-ylidene)acetate
CID 101543542
Trimethyl 1,3,6,7-tetrahydroindene-2,2,5-tricarboxylate
CID 102255088
dimethyl (5E)-4-butyl-5-(2-ethoxy-2-oxoethylidene)cyclohex-3-ene-1,1-dicarboxylate
CID 134982475
Dimethyl 4-butyl-3-oxo-1,5,6,8-tetrahydrocyclohepta[c]pyran-7,7-dicarboxylate
CID 134982627
methyl (1R,6R)-6-ethoxybicyclo[4.2.2]deca-7,9-diene-7-carboxylate
CID 134983523
Methyl 7-hydroperoxy-7-methylcycloheptene-1-carboxylate
CID 134989465
methyl (1R,6R)-6-methoxybicyclo[4.2.2]deca-7,9-diene-7-carboxylate
CID 134993388
Ethyl 6-oxo-2,4-dipentylpyran-3-carboxylate
CID 164685926

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-methyl-2-pentylpyran-3,5-dicarboxylate?
The IUPAC name of dimethyl 2-methyl-2-pentylpyran-3,5-dicarboxylate (CID 177248587) is dimethyl 2-methyl-2-pentylpyran-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-methyl-2-pentylpyran-3,5-dicarboxylate?
The canonical SMILES for dimethyl 2-methyl-2-pentylpyran-3,5-dicarboxylate is CCCCCC1(C)OC=C(C(=O)OC)C=C1C(=O)OC.
What is the InChIKey of dimethyl 2-methyl-2-pentylpyran-3,5-dicarboxylate?
The InChIKey is NYAQADKHVKDPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5/c1-5-6-7-8-15(2)12(14(17)19-4)9-11(10-20-15)13(16)18-3/h9-10H,5-8H2,1-4H3.
What are the key properties of dimethyl 2-methyl-2-pentylpyran-3,5-dicarboxylate?
dimethyl 2-methyl-2-pentylpyran-3,5-dicarboxylate has a molecular weight of 282.34 g/mol, XLogP of 2.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-methyl-2-pentylpyran-3,5-dicarboxylate is sourced from PubChem (CID 177248587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).