ethene;3-methyl-6-undec-2-ynyl-1,4-dioxane-2,5-dione

C18H28O4 — CID 143641284

IUPACethene;3-methyl-6-undec-2-ynyl-1,4-dioxane-2,5-dione
SMILESC=C.CCCCCCCCC#CCC1OC(=O)C(C)OC1=O
InChIInChI=1S/C16H24O4.C2H4/c1-3-4-5-6-7-8-9-10-11-12-14-16(18)19-13(2)15(17)20-14;1-2/h13-14H,3-9,12H2,1-2H3;1-2H2
InChIKeyYQNUXDFUMSSUEV-UHFFFAOYSA-N
MW308.42 g/mol
LogP3.79
Rot. Bonds7

About ethene;3-methyl-6-undec-2-ynyl-1,4-dioxane-2,5-dione

ethene;3-methyl-6-undec-2-ynyl-1,4-dioxane-2,5-dione (PubChem CID 143641284) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is ethene;3-methyl-6-undec-2-ynyl-1,4-dioxane-2,5-dione.

Molecular Properties

Compound Nameethene;3-methyl-6-undec-2-ynyl-1,4-dioxane-2,5-dione
PubChem CID143641284
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Nameethene;3-methyl-6-undec-2-ynyl-1,4-dioxane-2,5-dione
SMILESC=C.CCCCCCCCC#CCC1OC(=O)C(C)OC1=O
InChIInChI=1S/C16H24O4.C2H4/c1-3-4-5-6-7-8-9-10-11-12-14-16(18)19-13(2)15(17)20-14;1-2/h13-14H,3-9,12H2,1-2H3;1-2H2
InChIKeyYQNUXDFUMSSUEV-UHFFFAOYSA-N
XLogP3.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,6-diheptyl-1,4-dioxane-2,5-dione
CID 14460388
henicos-8-yne
CID 22224321
(5R)-5-hept-2-ynyl-2,2-dimethyl-1,3-dioxolan-4-one
CID 11769758
3-methyl-6-[(Z)-2-oxononadec-10-enyl]-1,4-dioxane-2,5-dione
CID 68639087
(5S)-5-tetradec-5-ynyloxolan-2-one
CID 171341399
(3S,6S)-3-(hydroxymethyl)-6-methyl-1,4-dioxane-2,5-dione
CID 59819049
3,6-dimethyl-1,4-dioxane-2,5-dione
CID 7272
3,6-dimethyl-1,4-dioxane-2,5-dione;(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione
CID 156591924
(3S,6S,9S,12S,15S,18S,21S)-3,6,9,12,15,18,21-heptamethyl-1,4,7,10,13,16,19-heptaoxacyclohenicosane-2,5,8,11,14,17,20-heptone
CID 101423086
3,6-dimethyl-1,4-dioxane-2,5-dione;(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6R)-3,6-dimethyl-1,4-dioxane-2,5-dione
CID 163835572
(2S)-2-non-2-ynyloxirane
CID 12065674
(3S,4R,5R)-4-hydroxy-3-icos-19-en-11-ynyl-5-methyloxolan-2-one;(3S,4R,5R)-4-hydroxy-3-icos-11-ynyl-5-methyloxolan-2-one
CID 6712595

Frequently Asked Questions

What is the IUPAC name of ethene;3-methyl-6-undec-2-ynyl-1,4-dioxane-2,5-dione?
The IUPAC name of ethene;3-methyl-6-undec-2-ynyl-1,4-dioxane-2,5-dione (CID 143641284) is ethene;3-methyl-6-undec-2-ynyl-1,4-dioxane-2,5-dione.
What is the SMILES notation for ethene;3-methyl-6-undec-2-ynyl-1,4-dioxane-2,5-dione?
The canonical SMILES for ethene;3-methyl-6-undec-2-ynyl-1,4-dioxane-2,5-dione is C=C.CCCCCCCCC#CCC1OC(=O)C(C)OC1=O.
What is the InChIKey of ethene;3-methyl-6-undec-2-ynyl-1,4-dioxane-2,5-dione?
The InChIKey is YQNUXDFUMSSUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4.C2H4/c1-3-4-5-6-7-8-9-10-11-12-14-16(18)19-13(2)15(17)20-14;1-2/h13-14H,3-9,12H2,1-2H3;1-2H2.
What are the key properties of ethene;3-methyl-6-undec-2-ynyl-1,4-dioxane-2,5-dione?
ethene;3-methyl-6-undec-2-ynyl-1,4-dioxane-2,5-dione has a molecular weight of 308.42 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;3-methyl-6-undec-2-ynyl-1,4-dioxane-2,5-dione is sourced from PubChem (CID 143641284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).