4-dodecoxy-6-methylpyran-2-one

C18H30O3 — CID 122182825

IUPAC4-dodecoxy-6-methylpyran-2-one
SMILESCCCCCCCCCCCCOc1cc(C)oc(=O)c1
InChIInChI=1S/C18H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-20-17-14-16(2)21-18(19)15-17/h14-15H,3-13H2,1-2H3
InChIKeyVCXKFYUFLBHBAC-UHFFFAOYSA-N
MW294.44 g/mol
LogP5.25
Rot. Bonds12

About 4-dodecoxy-6-methylpyran-2-one

4-dodecoxy-6-methylpyran-2-one (PubChem CID 122182825) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is 4-dodecoxy-6-methylpyran-2-one.

Molecular Properties

Compound Name4-dodecoxy-6-methylpyran-2-one
PubChem CID122182825
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Name4-dodecoxy-6-methylpyran-2-one
SMILESCCCCCCCCCCCCOc1cc(C)oc(=O)c1
InChIInChI=1S/C18H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-20-17-14-16(2)21-18(19)15-17/h14-15H,3-13H2,1-2H3
InChIKeyVCXKFYUFLBHBAC-UHFFFAOYSA-N
XLogP5.25
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.44
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-4-[10-(2-methyl-6-oxopyran-4-yl)oxydecoxy]pyran-2-one
CID 4591724
6-(1-aminobutyl)-4-heptoxypyran-2-one
CID 154956435
6-decoxy-4-methylchromen-2-one
CID 3818631
1,4-di(pentacontoxy)benzene
CID 88721659
1,4-di(tetradecoxy)benzene
CID 57023723
4-[1-(4-butoxybenzoyl)piperidin-4-yl]oxy-6-methylpyran-2-one
CID 90628996
1,3,5-tributoxybenzene
CID 15933337
(2-methyl-6-oxopyran-4-yl) 4-propanoyloxybutanoate
CID 163773380
2-tert-butyl-5-hexoxy-1,3-dimethylbenzene
CID 155766405
6-butoxy-4-methylchromen-2-one
CID 91726871
1,4-dipentoxybenzene
CID 18314717
(2-methyl-6-oxopyran-4-yl) 2-ethylhexanoate
CID 67958835

Frequently Asked Questions

What is the IUPAC name of 4-dodecoxy-6-methylpyran-2-one?
The IUPAC name of 4-dodecoxy-6-methylpyran-2-one (CID 122182825) is 4-dodecoxy-6-methylpyran-2-one.
What is the SMILES notation for 4-dodecoxy-6-methylpyran-2-one?
The canonical SMILES for 4-dodecoxy-6-methylpyran-2-one is CCCCCCCCCCCCOc1cc(C)oc(=O)c1.
What is the InChIKey of 4-dodecoxy-6-methylpyran-2-one?
The InChIKey is VCXKFYUFLBHBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-20-17-14-16(2)21-18(19)15-17/h14-15H,3-13H2,1-2H3.
What are the key properties of 4-dodecoxy-6-methylpyran-2-one?
4-dodecoxy-6-methylpyran-2-one has a molecular weight of 294.44 g/mol, XLogP of 5.25, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dodecoxy-6-methylpyran-2-one is sourced from PubChem (CID 122182825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).