ethyl 6-heptyl-2-methyl-4H-pyran-3-carboxylate

C16H26O3 — CID 11482515

IUPACethyl 6-heptyl-2-methyl-4H-pyran-3-carboxylate
SMILESCCCCCCCC1=CCC(C(=O)OCC)=C(C)O1
InChIInChI=1S/C16H26O3/c1-4-6-7-8-9-10-14-11-12-15(13(3)19-14)16(17)18-5-2/h11H,4-10,12H2,1-3H3
InChIKeyFYGJUERMLXBPDM-UHFFFAOYSA-N
MW266.38 g/mol
LogP4.49
Rot. Bonds8

About ethyl 6-heptyl-2-methyl-4H-pyran-3-carboxylate

ethyl 6-heptyl-2-methyl-4H-pyran-3-carboxylate (PubChem CID 11482515) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is ethyl 6-heptyl-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-heptyl-2-methyl-4H-pyran-3-carboxylate
PubChem CID11482515
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Nameethyl 6-heptyl-2-methyl-4H-pyran-3-carboxylate
SMILESCCCCCCCC1=CCC(C(=O)OCC)=C(C)O1
InChIInChI=1S/C16H26O3/c1-4-6-7-8-9-10-14-11-12-15(13(3)19-14)16(17)18-5-2/h11H,4-10,12H2,1-3H3
InChIKeyFYGJUERMLXBPDM-UHFFFAOYSA-N
XLogP4.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-6-[8-(4-methyl-2-oxo-2H-pyran-6-yl)octyl]-2H-pyran-2-one
CID 1810986
6-Heptyl-4-methylpyran-2-one
CID 21520139
4-Methoxy-6-nonylpyran-2-one
CID 44264720
(+)-sarcophytoxin B
CID 14705435
4-methyl-2-tridecyl-2H-furan-5-one
CID 118708713
4-methyl-2-tridecyl-2H-furan-5-one
CID 118708713
6-Hexyl-4-methylpyran-2-one
CID 11183167
6-Heptyl-4-methoxypyran-2-one
CID 44264738
7-methyl-2-octyl-2H-pyrano[4,3-b]pyran-5-one
CID 44431107
7-methyl-2-octyl-2H-pyrano[4,3-b]pyran-5-one
CID 44431107
Z-7H-5-Dehydro-4-oxofarnesen-11,13-carbolactone
CID 163184532
6-Heptyl-4-methoxy-3-methylpyran-2-one
CID 146684005

Frequently Asked Questions

What is the IUPAC name of ethyl 6-heptyl-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-heptyl-2-methyl-4H-pyran-3-carboxylate (CID 11482515) is ethyl 6-heptyl-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-heptyl-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-heptyl-2-methyl-4H-pyran-3-carboxylate is CCCCCCCC1=CCC(C(=O)OCC)=C(C)O1.
What is the InChIKey of ethyl 6-heptyl-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is FYGJUERMLXBPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3/c1-4-6-7-8-9-10-14-11-12-15(13(3)19-14)16(17)18-5-2/h11H,4-10,12H2,1-3H3.
What are the key properties of ethyl 6-heptyl-2-methyl-4H-pyran-3-carboxylate?
ethyl 6-heptyl-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 266.38 g/mol, XLogP of 4.49, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-heptyl-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 11482515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).