heptan-2-yl 6-oxopyran-3-carboxylate

C13H18O4 — CID 122423288

IUPACheptan-2-yl 6-oxopyran-3-carboxylate
SMILESCCCCCC(C)OC(=O)c1ccc(=O)oc1
InChIInChI=1S/C13H18O4/c1-3-4-5-6-10(2)17-13(15)11-7-8-12(14)16-9-11/h7-10H,3-6H2,1-2H3
InChIKeyYDGJAPKRXCOMSK-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.77
Rot. Bonds6

About heptan-2-yl 6-oxopyran-3-carboxylate

heptan-2-yl 6-oxopyran-3-carboxylate (PubChem CID 122423288) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is heptan-2-yl 6-oxopyran-3-carboxylate.

Molecular Properties

Compound Nameheptan-2-yl 6-oxopyran-3-carboxylate
PubChem CID122423288
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Nameheptan-2-yl 6-oxopyran-3-carboxylate
SMILESCCCCCC(C)OC(=O)c1ccc(=O)oc1
InChIInChI=1S/C13H18O4/c1-3-4-5-6-10(2)17-13(15)11-7-8-12(14)16-9-11/h7-10H,3-6H2,1-2H3
InChIKeyYDGJAPKRXCOMSK-UHFFFAOYSA-N
XLogP2.77
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.77
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

didecan-2-yl benzene-1,4-dicarboxylate
CID 91724696
[(2S)-heptan-2-yl] 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 70011621
[(2S)-octan-2-yl] 4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 7154596
[(2S)-octan-2-yl] 4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]benzoate
CID 102491977
[(2R)-octan-2-yl] 4-methylbenzoate
CID 15358408
4-O-decan-2-yl 1-O-ethyl benzene-1,4-dicarboxylate
CID 91727080
4-O-heptan-2-yl 1-O-tridecyl benzene-1,4-dicarboxylate
CID 91724728
bis[(2R)-nonan-2-yl] benzene-1,3-dicarboxylate
CID 100928523
octan-2-yl 4-cyanobenzoate
CID 582576
heptan-2-yl 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]piperazin-1-yl]benzoate
CID 18655697
[(2R)-nonan-2-yl] 4-ethynylbenzoate
CID 13008221
octan-2-yl 4-acetamidobenzoate
CID 102596170

Frequently Asked Questions

What is the IUPAC name of heptan-2-yl 6-oxopyran-3-carboxylate?
The IUPAC name of heptan-2-yl 6-oxopyran-3-carboxylate (CID 122423288) is heptan-2-yl 6-oxopyran-3-carboxylate.
What is the SMILES notation for heptan-2-yl 6-oxopyran-3-carboxylate?
The canonical SMILES for heptan-2-yl 6-oxopyran-3-carboxylate is CCCCCC(C)OC(=O)c1ccc(=O)oc1.
What is the InChIKey of heptan-2-yl 6-oxopyran-3-carboxylate?
The InChIKey is YDGJAPKRXCOMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-3-4-5-6-10(2)17-13(15)11-7-8-12(14)16-9-11/h7-10H,3-6H2,1-2H3.
What are the key properties of heptan-2-yl 6-oxopyran-3-carboxylate?
heptan-2-yl 6-oxopyran-3-carboxylate has a molecular weight of 238.28 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptan-2-yl 6-oxopyran-3-carboxylate is sourced from PubChem (CID 122423288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).