3-(6-oxopyran-2-yl)propyl 2,2-dimethylpropanoate

C13H18O4 — CID 164687135

IUPAC3-(6-oxopyran-2-yl)propyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCCCc1cccc(=O)o1
InChIInChI=1S/C13H18O4/c1-13(2,3)12(15)16-9-5-7-10-6-4-8-11(14)17-10/h4,6,8H,5,7,9H2,1-3H3
InChIKeyYCUSWFOCPNERML-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.16
Rot. Bonds4

About 3-(6-oxopyran-2-yl)propyl 2,2-dimethylpropanoate

3-(6-oxopyran-2-yl)propyl 2,2-dimethylpropanoate (PubChem CID 164687135) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 3-(6-oxopyran-2-yl)propyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name3-(6-oxopyran-2-yl)propyl 2,2-dimethylpropanoate
PubChem CID164687135
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name3-(6-oxopyran-2-yl)propyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCCCc1cccc(=O)o1
InChIInChI=1S/C13H18O4/c1-13(2,3)12(15)16-9-5-7-10-6-4-8-11(14)17-10/h4,6,8H,5,7,9H2,1-3H3
InChIKeyYCUSWFOCPNERML-UHFFFAOYSA-N
XLogP2.16
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.16
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

Pyrenocine A
CID 6312351
Nigerapyrone D
CID 53483953
Nigerapyrone E
CID 53483954
6-Propyl-2h-pyran-2-one
CID 6610108
methyl (E)-3-(5-methyl-6-oxopyran-2-yl)but-2-enoate
CID 21762755
4-methoxy-6-methyl-3-[(E)-pent-1-enyl]pyran-2-one
CID 44323507
5-But-2-enoyl-4-methoxy-6-methylpyran-2-one
CID 131296
Citreopyrone D
CID 10730038
Methyl 3-(5-methyl-6-oxopyran-2-yl)but-2-enoate
CID 73831863
4-Methoxy-3-methyl-6-(3-methyl-5-oxohexa-1,3-dienyl)pyran-2-one
CID 76044968
4-Methoxy-3-methyl-6-(3-oxobut-1-enyl)pyran-2-one
CID 76044969
4-Methoxy-5-methyl-6-(7-oxoocta-1,3,5-trienyl)pyran-2-one
CID 85248236

Frequently Asked Questions

What is the IUPAC name of 3-(6-oxopyran-2-yl)propyl 2,2-dimethylpropanoate?
The IUPAC name of 3-(6-oxopyran-2-yl)propyl 2,2-dimethylpropanoate (CID 164687135) is 3-(6-oxopyran-2-yl)propyl 2,2-dimethylpropanoate.
What is the SMILES notation for 3-(6-oxopyran-2-yl)propyl 2,2-dimethylpropanoate?
The canonical SMILES for 3-(6-oxopyran-2-yl)propyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCCCc1cccc(=O)o1.
What is the InChIKey of 3-(6-oxopyran-2-yl)propyl 2,2-dimethylpropanoate?
The InChIKey is YCUSWFOCPNERML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-13(2,3)12(15)16-9-5-7-10-6-4-8-11(14)17-10/h4,6,8H,5,7,9H2,1-3H3.
What are the key properties of 3-(6-oxopyran-2-yl)propyl 2,2-dimethylpropanoate?
3-(6-oxopyran-2-yl)propyl 2,2-dimethylpropanoate has a molecular weight of 238.28 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-oxopyran-2-yl)propyl 2,2-dimethylpropanoate is sourced from PubChem (CID 164687135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).