3-Methyl-5-methylidene-6-nonylpyran-2-one

C16H26O2 — CID 85869072

IUPAC3-methyl-5-methylidene-6-nonylpyran-2-one
SMILESCCCCCCCCCC1C(=C)C=C(C(=O)O1)C
InChIInChI=1S/C16H26O2/c1-4-5-6-7-8-9-10-11-15-13(2)12-14(3)16(17)18-15/h12,15H,2,4-11H2,1,3H3
InChIKeyFHEXUOFCRCIIPP-UHFFFAOYSA-N
MW250.38 g/mol
LogP5.50
Rot. Bonds8

About 3-Methyl-5-methylidene-6-nonylpyran-2-one

3-Methyl-5-methylidene-6-nonylpyran-2-one (PubChem CID 85869072) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 3-methyl-5-methylidene-6-nonylpyran-2-one.

Molecular Properties

Compound Name3-Methyl-5-methylidene-6-nonylpyran-2-one
PubChem CID85869072
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name3-methyl-5-methylidene-6-nonylpyran-2-one
SMILESCCCCCCCCCC1C(=C)C=C(C(=O)O1)C
InChIInChI=1S/C16H26O2/c1-4-5-6-7-8-9-10-11-15-13(2)12-14(3)16(17)18-15/h12,15H,2,4-11H2,1,3H3
InChIKeyFHEXUOFCRCIIPP-UHFFFAOYSA-N
XLogP5.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity315

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500250.38
LogP ≤ 55.50
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

(+-)-Massoia lactone
CID 39914
Massoia Lactone
CID 642793
5-HYDROXY-2-DODECENOIC ACID delta-LACTONE
CID 61834
3-N-Butyl-4,5-Dihydrophthalide
CID 173843
Appenolide B
CID 6436280
(S,E)-3-(Dodeca-1,11-dien-1-yl)-5-methylfuran-2(5H)-one
CID 10879902
3-N-butyl-4,5-dihydrophthalide, (S)-
CID 3085257
(6R)-6-Nonyl-5,6-dihydro-2H-pyran-2-one
CID 11629959
Akolactone A
CID 10085746
6-Heptyl-4-methylpyran-2-one
CID 21520139
Litsealactone A
CID 9994397
Akolactone B
CID 44566941

Frequently Asked Questions

What is the IUPAC name of 3-Methyl-5-methylidene-6-nonylpyran-2-one?
The IUPAC name of 3-Methyl-5-methylidene-6-nonylpyran-2-one (CID 85869072) is 3-methyl-5-methylidene-6-nonylpyran-2-one.
What is the SMILES notation for 3-Methyl-5-methylidene-6-nonylpyran-2-one?
The canonical SMILES for 3-Methyl-5-methylidene-6-nonylpyran-2-one is CCCCCCCCCC1C(=C)C=C(C(=O)O1)C.
What is the InChIKey of 3-Methyl-5-methylidene-6-nonylpyran-2-one?
The InChIKey is FHEXUOFCRCIIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-4-5-6-7-8-9-10-11-15-13(2)12-14(3)16(17)18-15/h12,15H,2,4-11H2,1,3H3.
What are the key properties of 3-Methyl-5-methylidene-6-nonylpyran-2-one?
3-Methyl-5-methylidene-6-nonylpyran-2-one has a molecular weight of 250.38 g/mol, XLogP of 5.50, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-Methyl-5-methylidene-6-nonylpyran-2-one is sourced from PubChem (CID 85869072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).