3-methyl-5-methylidene-6-octylpyran-2-one

C15H24O2 — CID 100990597

IUPAC3-methyl-5-methylidene-6-octylpyran-2-one
SMILESC=C1C=C(C)C(=O)OC1CCCCCCCC
InChIInChI=1S/C15H24O2/c1-4-5-6-7-8-9-10-14-12(2)11-13(3)15(16)17-14/h11,14H,2,4-10H2,1,3H3
InChIKeyNKLAQKHRGXRAFW-UHFFFAOYSA-N
MW236.35 g/mol
LogP4.16
Rot. Bonds7

About 3-methyl-5-methylidene-6-octylpyran-2-one

3-methyl-5-methylidene-6-octylpyran-2-one (PubChem CID 100990597) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is 3-methyl-5-methylidene-6-octylpyran-2-one.

Molecular Properties

Compound Name3-methyl-5-methylidene-6-octylpyran-2-one
PubChem CID100990597
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name3-methyl-5-methylidene-6-octylpyran-2-one
SMILESC=C1C=C(C)C(=O)OC1CCCCCCCC
InChIInChI=1S/C15H24O2/c1-4-5-6-7-8-9-10-14-12(2)11-13(3)15(16)17-14/h11,14H,2,4-10H2,1,3H3
InChIKeyNKLAQKHRGXRAFW-UHFFFAOYSA-N
XLogP4.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 54.16
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 642793
5-HYDROXY-2-DODECENOIC ACID delta-LACTONE
CID 61834
3-N-Butyl-4,5-Dihydrophthalide
CID 173843
5-hexylfuran-2(5H)-one
CID 102833
(+-)-Massoia lactone
CID 39914
Appenolide B
CID 6436280
Appenolide C
CID 6444274
5-Octyl-2(5H)-furanone
CID 86623
(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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-methylidene-6-octylpyran-2-one?
The IUPAC name of 3-methyl-5-methylidene-6-octylpyran-2-one (CID 100990597) is 3-methyl-5-methylidene-6-octylpyran-2-one.
What is the SMILES notation for 3-methyl-5-methylidene-6-octylpyran-2-one?
The canonical SMILES for 3-methyl-5-methylidene-6-octylpyran-2-one is C=C1C=C(C)C(=O)OC1CCCCCCCC.
What is the InChIKey of 3-methyl-5-methylidene-6-octylpyran-2-one?
The InChIKey is NKLAQKHRGXRAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2/c1-4-5-6-7-8-9-10-14-12(2)11-13(3)15(16)17-14/h11,14H,2,4-10H2,1,3H3.
What are the key properties of 3-methyl-5-methylidene-6-octylpyran-2-one?
3-methyl-5-methylidene-6-octylpyran-2-one has a molecular weight of 236.35 g/mol, XLogP of 4.16, 7 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-octylpyran-2-one is sourced from PubChem (CID 100990597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).