3-methylidene-4-(oxan-2-yloxymethyl)-5-pentyloxolan-2-one

C16H26O4 — CID 10708054

IUPAC3-methylidene-4-(oxan-2-yloxymethyl)-5-pentyloxolan-2-one
SMILESC=C1C(=O)OC(CCCCC)C1COC1CCCCO1
InChIInChI=1S/C16H26O4/c1-3-4-5-8-14-13(12(2)16(17)20-14)11-19-15-9-6-7-10-18-15/h13-15H,2-11H2,1H3
InChIKeyHOQBCILPITXPJO-UHFFFAOYSA-N
MW282.38 g/mol
LogP3.21
Rot. Bonds7

About 3-methylidene-4-(oxan-2-yloxymethyl)-5-pentyloxolan-2-one

3-methylidene-4-(oxan-2-yloxymethyl)-5-pentyloxolan-2-one (PubChem CID 10708054) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is 3-methylidene-4-(oxan-2-yloxymethyl)-5-pentyloxolan-2-one.

Molecular Properties

Compound Name3-methylidene-4-(oxan-2-yloxymethyl)-5-pentyloxolan-2-one
PubChem CID10708054
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name3-methylidene-4-(oxan-2-yloxymethyl)-5-pentyloxolan-2-one
SMILESC=C1C(=O)OC(CCCCC)C1COC1CCCCO1
InChIInChI=1S/C16H26O4/c1-3-4-5-8-14-13(12(2)16(17)20-14)11-19-15-9-6-7-10-18-15/h13-15H,2-11H2,1H3
InChIKeyHOQBCILPITXPJO-UHFFFAOYSA-N
XLogP3.21
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(1S,2R)-2-dodecyl-3-methylidenecyclopropyl]ethoxy]oxane
CID 67908197
(4R,5R)-4-(hydroxymethyl)-3-methylidene-5-tridecyloxolan-2-one
CID 10781286
2-octacosoxyoxane
CID 11214102
(3S,4S,6R)-3-hexyl-4-(oxan-2-yloxy)-6-undecyloxan-2-one
CID 11015653
2-[(2-methyl-5-pentylcyclopenta-2,4-dien-1-yl)methoxy]oxane
CID 102158678
2-[4-[(2S,3S)-3-[(Z)-tetradec-1-enyl]oxiran-2-yl]butoxy]oxane
CID 88665094
2-[(E)-dec-3-enoxy]oxane
CID 15649194
2-[(15S)-15-methylpentacosoxy]oxane
CID 71379039
(2R,3S)-4-methylidene-5-oxo-2-pentyloxolane-3-carboxylic acid
CID 10954857
(2S)-2-tridec-6-ynoxyoxane
CID 124565996
(2R)-2-[(E)-dodec-5-enoxy]oxane
CID 125486255
4-methylidene-2-octyl-5-oxooxolane-3-carboxylic acid
CID 4248455

Frequently Asked Questions

What is the IUPAC name of 3-methylidene-4-(oxan-2-yloxymethyl)-5-pentyloxolan-2-one?
The IUPAC name of 3-methylidene-4-(oxan-2-yloxymethyl)-5-pentyloxolan-2-one (CID 10708054) is 3-methylidene-4-(oxan-2-yloxymethyl)-5-pentyloxolan-2-one.
What is the SMILES notation for 3-methylidene-4-(oxan-2-yloxymethyl)-5-pentyloxolan-2-one?
The canonical SMILES for 3-methylidene-4-(oxan-2-yloxymethyl)-5-pentyloxolan-2-one is C=C1C(=O)OC(CCCCC)C1COC1CCCCO1.
What is the InChIKey of 3-methylidene-4-(oxan-2-yloxymethyl)-5-pentyloxolan-2-one?
The InChIKey is HOQBCILPITXPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4/c1-3-4-5-8-14-13(12(2)16(17)20-14)11-19-15-9-6-7-10-18-15/h13-15H,2-11H2,1H3.
What are the key properties of 3-methylidene-4-(oxan-2-yloxymethyl)-5-pentyloxolan-2-one?
3-methylidene-4-(oxan-2-yloxymethyl)-5-pentyloxolan-2-one has a molecular weight of 282.38 g/mol, XLogP of 3.21, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-4-(oxan-2-yloxymethyl)-5-pentyloxolan-2-one is sourced from PubChem (CID 10708054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).