(5S)-5,6-dimethyloxane-2,4-dione;pentane

C12H22O3 — CID 170769466

IUPAC(5S)-5,6-dimethyloxane-2,4-dione;pentane
SMILESCC1OC(=O)CC(=O)[C@H]1C.CCCCC
InChIInChI=1S/C7H10O3.C5H12/c1-4-5(2)10-7(9)3-6(4)8;1-3-5-4-2/h4-5H,3H2,1-2H3;3-5H2,1-2H3/t4-,5?;/m0./s1
InChIKeyPNZWGKSPAROBBJ-PHHGQXFYSA-N
MW214.30 g/mol
LogP2.72
Rot. Bonds2

About (5S)-5,6-dimethyloxane-2,4-dione;pentane

(5S)-5,6-dimethyloxane-2,4-dione;pentane (PubChem CID 170769466) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is (5S)-5,6-dimethyloxane-2,4-dione;pentane.

Molecular Properties

Compound Name(5S)-5,6-dimethyloxane-2,4-dione;pentane
PubChem CID170769466
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name(5S)-5,6-dimethyloxane-2,4-dione;pentane
SMILESCC1OC(=O)CC(=O)[C@H]1C.CCCCC
InChIInChI=1S/C7H10O3.C5H12/c1-4-5(2)10-7(9)3-6(4)8;1-3-5-4-2/h4-5H,3H2,1-2H3;3-5H2,1-2H3/t4-,5?;/m0./s1
InChIKeyPNZWGKSPAROBBJ-PHHGQXFYSA-N
XLogP2.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5,6-dimethyloxane-2,4-dione
CID 22962073
(5S,6S)-6-ethyl-5-methyloxane-2,4-dione
CID 71503715
(5S)-5-methyloxolane-2,4-dione
CID 67483929
(5R)-5-methyloxolane-2,4-dione
CID 130687098
4-hexyl-5-methylcyclopentane-1,3-dione
CID 54288765
ethane;5-ethyloxolane-2,4-dione
CID 143055068
6-methyl-5-pentyloxan-2-one
CID 170782002
2-(5-methylnonan-5-yl)-1,3-dioxane-4,6-dione
CID 152576161
2-ethyl-3-hexyl-4-methyl-2,5-dihydropyran-6-one
CID 15685031
4-butyl-3-methyloxetan-2-one
CID 173294472
(4S,5R)-4-(hydroxymethyl)-5-methyloxolan-2-one
CID 102211064
5-methyl-4-(silylmethyl)oxolan-2-one
CID 174039472

Frequently Asked Questions

What is the IUPAC name of (5S)-5,6-dimethyloxane-2,4-dione;pentane?
The IUPAC name of (5S)-5,6-dimethyloxane-2,4-dione;pentane (CID 170769466) is (5S)-5,6-dimethyloxane-2,4-dione;pentane.
What is the SMILES notation for (5S)-5,6-dimethyloxane-2,4-dione;pentane?
The canonical SMILES for (5S)-5,6-dimethyloxane-2,4-dione;pentane is CC1OC(=O)CC(=O)[C@H]1C.CCCCC.
What is the InChIKey of (5S)-5,6-dimethyloxane-2,4-dione;pentane?
The InChIKey is PNZWGKSPAROBBJ-PHHGQXFYSA-N. The full InChI is InChI=1S/C7H10O3.C5H12/c1-4-5(2)10-7(9)3-6(4)8;1-3-5-4-2/h4-5H,3H2,1-2H3;3-5H2,1-2H3/t4-,5?;/m0./s1.
What are the key properties of (5S)-5,6-dimethyloxane-2,4-dione;pentane?
(5S)-5,6-dimethyloxane-2,4-dione;pentane has a molecular weight of 214.30 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5,6-dimethyloxane-2,4-dione;pentane is sourced from PubChem (CID 170769466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).