6-heptyl-4-hydroxy-5-prop-2-enylpyran-2-one

C15H22O3 — CID 54706184

IUPAC6-heptyl-4-hydroxy-5-prop-2-enylpyran-2-one
SMILESC=CCc1c(O)cc(=O)oc1CCCCCCC
InChIInChI=1S/C15H22O3/c1-3-5-6-7-8-10-14-12(9-4-2)13(16)11-15(17)18-14/h4,11,16H,2-3,5-10H2,1H3
InChIKeyQRFDHCVETDIKQK-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.59
Rot. Bonds8

About 6-heptyl-4-hydroxy-5-prop-2-enylpyran-2-one

6-heptyl-4-hydroxy-5-prop-2-enylpyran-2-one (PubChem CID 54706184) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 6-heptyl-4-hydroxy-5-prop-2-enylpyran-2-one.

Molecular Properties

Compound Name6-heptyl-4-hydroxy-5-prop-2-enylpyran-2-one
PubChem CID54706184
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name6-heptyl-4-hydroxy-5-prop-2-enylpyran-2-one
SMILESC=CCc1c(O)cc(=O)oc1CCCCCCC
InChIInChI=1S/C15H22O3/c1-3-5-6-7-8-10-14-12(9-4-2)13(16)11-15(17)18-14/h4,11,16H,2-3,5-10H2,1H3
InChIKeyQRFDHCVETDIKQK-UHFFFAOYSA-N
XLogP3.59
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 12900448
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3,6-dihexyl-4-hydroxypyran-2-one
CID 54690712
2,6-dihexyl-4-prop-2-enylphenol
CID 19799403
2,6-dibutyl-3-prop-2-enylfuro[2,3-f][1]benzofuran
CID 23727510
4-hydroxy-6-pentylpyran-2-one
CID 54686804
7-hydroxy-4,6-dimethyl-8-prop-2-enylchromen-2-one
CID 13298920
7-hydroxy-2-methyl-8-prop-2-enylchromen-4-one
CID 14089868
3-octyl-4-prop-2-enylfuran-2,5-dione
CID 71418723
2-decyl-5-nonylbenzene-1,3-diol
CID 174774661
1-hexyl-4-prop-2-enylbenzene
CID 91099375
2-hexyl-5-methyl-3-(2-methylprop-2-enyl)furan
CID 15090482

Frequently Asked Questions

What is the IUPAC name of 6-heptyl-4-hydroxy-5-prop-2-enylpyran-2-one?
The IUPAC name of 6-heptyl-4-hydroxy-5-prop-2-enylpyran-2-one (CID 54706184) is 6-heptyl-4-hydroxy-5-prop-2-enylpyran-2-one.
What is the SMILES notation for 6-heptyl-4-hydroxy-5-prop-2-enylpyran-2-one?
The canonical SMILES for 6-heptyl-4-hydroxy-5-prop-2-enylpyran-2-one is C=CCc1c(O)cc(=O)oc1CCCCCCC.
What is the InChIKey of 6-heptyl-4-hydroxy-5-prop-2-enylpyran-2-one?
The InChIKey is QRFDHCVETDIKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-3-5-6-7-8-10-14-12(9-4-2)13(16)11-15(17)18-14/h4,11,16H,2-3,5-10H2,1H3.
What are the key properties of 6-heptyl-4-hydroxy-5-prop-2-enylpyran-2-one?
6-heptyl-4-hydroxy-5-prop-2-enylpyran-2-one has a molecular weight of 250.34 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-heptyl-4-hydroxy-5-prop-2-enylpyran-2-one is sourced from PubChem (CID 54706184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).