6-pentyl-3-propan-2-ylpyran-2-one

C13H20O2 — CID 23588968

IUPAC6-pentyl-3-propan-2-ylpyran-2-one
SMILESCCCCCc1ccc(C(C)C)c(=O)o1
InChIInChI=1S/C13H20O2/c1-4-5-6-7-11-8-9-12(10(2)3)13(14)15-11/h8-10H,4-7H2,1-3H3
InChIKeyWTSREYWKLBAJEI-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.50
Rot. Bonds5

About 6-pentyl-3-propan-2-ylpyran-2-one

6-pentyl-3-propan-2-ylpyran-2-one (PubChem CID 23588968) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 6-pentyl-3-propan-2-ylpyran-2-one.

Molecular Properties

Compound Name6-pentyl-3-propan-2-ylpyran-2-one
PubChem CID23588968
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name6-pentyl-3-propan-2-ylpyran-2-one
SMILESCCCCCc1ccc(C(C)C)c(=O)o1
InChIInChI=1S/C13H20O2/c1-4-5-6-7-11-8-9-12(10(2)3)13(14)15-11/h8-10H,4-7H2,1-3H3
InChIKeyWTSREYWKLBAJEI-UHFFFAOYSA-N
XLogP3.50
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-n-pentyl-2H-pyran-2-one
CID 33960
5,6-Dihydro-3,6-dimethylbenzofuran-2(4H)-one
CID 3018936
(6R)-5,6-Dihydro-3,6-dimethyl-2(4H)-benzofuranone
CID 71587277
Viridepyronone
CID 11458032
Violapyrone B
CID 71607042
2H-Pyran-2-one, 4-methyl-6-pentyl-
CID 11401122
4-Methyl-6-isobutyl-2-pyranone
CID 6429146
Nocapyrone E
CID 53345949
Violapyrone A
CID 72947654
6-Heptyl-4-methylpyran-2-one
CID 21520139
6-Ethyl-3-(2-methylpropyl)-2H-pyran-2-one
CID 167669
4-Methoxy-3-methyl-6-(4-methylpentyl)pyran-2-one
CID 146684006

Frequently Asked Questions

What is the IUPAC name of 6-pentyl-3-propan-2-ylpyran-2-one?
The IUPAC name of 6-pentyl-3-propan-2-ylpyran-2-one (CID 23588968) is 6-pentyl-3-propan-2-ylpyran-2-one.
What is the SMILES notation for 6-pentyl-3-propan-2-ylpyran-2-one?
The canonical SMILES for 6-pentyl-3-propan-2-ylpyran-2-one is CCCCCc1ccc(C(C)C)c(=O)o1.
What is the InChIKey of 6-pentyl-3-propan-2-ylpyran-2-one?
The InChIKey is WTSREYWKLBAJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-4-5-6-7-11-8-9-12(10(2)3)13(14)15-11/h8-10H,4-7H2,1-3H3.
What are the key properties of 6-pentyl-3-propan-2-ylpyran-2-one?
6-pentyl-3-propan-2-ylpyran-2-one has a molecular weight of 208.30 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pentyl-3-propan-2-ylpyran-2-one is sourced from PubChem (CID 23588968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).