3-hexyl-2,3-dihydropyran-6-one

C11H18O2 — CID 134890393

IUPAC3-hexyl-2,3-dihydropyran-6-one
SMILESCCCCCCC1C=CC(=O)OC1
InChIInChI=1S/C11H18O2/c1-2-3-4-5-6-10-7-8-11(12)13-9-10/h7-8,10H,2-6,9H2,1H3
InChIKeyGRFQXDGKPWZQTK-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.69
Rot. Bonds5

About 3-hexyl-2,3-dihydropyran-6-one

3-hexyl-2,3-dihydropyran-6-one (PubChem CID 134890393) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 3-hexyl-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name3-hexyl-2,3-dihydropyran-6-one
PubChem CID134890393
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name3-hexyl-2,3-dihydropyran-6-one
SMILESCCCCCCC1C=CC(=O)OC1
InChIInChI=1S/C11H18O2/c1-2-3-4-5-6-10-7-8-11(12)13-9-10/h7-8,10H,2-6,9H2,1H3
InChIKeyGRFQXDGKPWZQTK-UHFFFAOYSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.69
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

(3R)-3-(aminomethyl)-2,3-dihydropyran-6-one
CID 148524434
3-dodecyloxetan-2-one
CID 165020567
3-decylcyclobutene
CID 174421846
(2R,3S)-3-[tert-butyl(dimethyl)silyl]-2-undecyl-2,3-dihydropyran-6-one
CID 11337567
2-nonyl-2,3-dihydropyran-6-one
CID 15825660
(4R)-4-hexyl-1,3-dioxolan-2-one
CID 15403459
(4S)-4-octyl-1,3-dioxolan-2-one
CID 129382353
4-octadecyl-1,3-dioxolan-2-one
CID 139653097
3-[(1S,2S)-2-heptylcyclopropyl]-2H-furan-5-one
CID 101076695
2-(2-methylnonan-2-yl)-2H-furan-5-one
CID 129257118
3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydropyran-6-one
CID 134890514
5-tridecyloxan-2-one
CID 171636062

Frequently Asked Questions

What is the IUPAC name of 3-hexyl-2,3-dihydropyran-6-one?
The IUPAC name of 3-hexyl-2,3-dihydropyran-6-one (CID 134890393) is 3-hexyl-2,3-dihydropyran-6-one.
What is the SMILES notation for 3-hexyl-2,3-dihydropyran-6-one?
The canonical SMILES for 3-hexyl-2,3-dihydropyran-6-one is CCCCCCC1C=CC(=O)OC1.
What is the InChIKey of 3-hexyl-2,3-dihydropyran-6-one?
The InChIKey is GRFQXDGKPWZQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-2-3-4-5-6-10-7-8-11(12)13-9-10/h7-8,10H,2-6,9H2,1H3.
What are the key properties of 3-hexyl-2,3-dihydropyran-6-one?
3-hexyl-2,3-dihydropyran-6-one has a molecular weight of 182.26 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-2,3-dihydropyran-6-one is sourced from PubChem (CID 134890393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).