1-[(3S)-2-oxooxolan-3-yl]dodecane-1,3-dione

C16H26O4 — CID 102575878

IUPAC1-[(3S)-2-oxooxolan-3-yl]dodecane-1,3-dione
SMILESCCCCCCCCCC(=O)CC(=O)[C@@H]1CCOC1=O
InChIInChI=1S/C16H26O4/c1-2-3-4-5-6-7-8-9-13(17)12-15(18)14-10-11-20-16(14)19/h14H,2-12H2,1H3/t14-/m0/s1
InChIKeyYURBGIGFOURBGJ-AWEZNQCLSA-N
MW282.38 g/mol
LogP3.22
Rot. Bonds11

About 1-[(3S)-2-oxooxolan-3-yl]dodecane-1,3-dione

1-[(3S)-2-oxooxolan-3-yl]dodecane-1,3-dione (PubChem CID 102575878) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is 1-[(3S)-2-oxooxolan-3-yl]dodecane-1,3-dione.

Molecular Properties

Compound Name1-[(3S)-2-oxooxolan-3-yl]dodecane-1,3-dione
PubChem CID102575878
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name1-[(3S)-2-oxooxolan-3-yl]dodecane-1,3-dione
SMILESCCCCCCCCCC(=O)CC(=O)[C@@H]1CCOC1=O
InChIInChI=1S/C16H26O4/c1-2-3-4-5-6-7-8-9-13(17)12-15(18)14-10-11-20-16(14)19/h14H,2-12H2,1H3/t14-/m0/s1
InChIKeyYURBGIGFOURBGJ-AWEZNQCLSA-N
XLogP3.22
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-[(E)-dodec-5-enoyl]oxolan-2-one
CID 163113253
alumane;1-[(3R)-2-oxooxolan-3-yl]tridecane-2,4-dione
CID 160754706
3-oxo-N-[(3S)-2-oxooxolan-3-yl]pentadecanamide
CID 87606219
N-[(3R)-2-oxooxolan-3-yl]tetradecanamide
CID 98125839
N-[(3S)-2-oxooxolan-3-yl]heptadecanamide
CID 68865340
(Z)-3-oxo-N-[(3S)-2-oxooxolan-3-yl]hexadec-11-enamide
CID 91886142
2,2-dimethyl-5-(3-oxoundecanoyl)-1,3-dioxane-4,6-dione
CID 100935593
3-oxo-N-[(3S)-2-oxooxetan-3-yl]dodecanamide
CID 102493433
heptacosane-10,12-dione
CID 14235516
(Z)-N-(2-oxooxolan-3-yl)tetradec-7-enamide
CID 90324396
(E)-N-[(3S)-2-oxooxolan-3-yl]hexadec-8-enamide
CID 11638617
3-butanoyloxepan-2-one
CID 139651145

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-2-oxooxolan-3-yl]dodecane-1,3-dione?
The IUPAC name of 1-[(3S)-2-oxooxolan-3-yl]dodecane-1,3-dione (CID 102575878) is 1-[(3S)-2-oxooxolan-3-yl]dodecane-1,3-dione.
What is the SMILES notation for 1-[(3S)-2-oxooxolan-3-yl]dodecane-1,3-dione?
The canonical SMILES for 1-[(3S)-2-oxooxolan-3-yl]dodecane-1,3-dione is CCCCCCCCCC(=O)CC(=O)[C@@H]1CCOC1=O.
What is the InChIKey of 1-[(3S)-2-oxooxolan-3-yl]dodecane-1,3-dione?
The InChIKey is YURBGIGFOURBGJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H26O4/c1-2-3-4-5-6-7-8-9-13(17)12-15(18)14-10-11-20-16(14)19/h14H,2-12H2,1H3/t14-/m0/s1.
What are the key properties of 1-[(3S)-2-oxooxolan-3-yl]dodecane-1,3-dione?
1-[(3S)-2-oxooxolan-3-yl]dodecane-1,3-dione has a molecular weight of 282.38 g/mol, XLogP of 3.22, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-2-oxooxolan-3-yl]dodecane-1,3-dione is sourced from PubChem (CID 102575878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).