methane;3-(3-methylheptan-2-yl)oxolane-2,5-dione

C21H56O3 — CID 159205301

IUPACmethane;3-(3-methylheptan-2-yl)oxolane-2,5-dione
SMILESC.C.C.C.C.C.C.C.C.CCCCC(C)C(C)C1CC(=O)OC1=O
InChIInChI=1S/C12H20O3.9CH4/c1-4-5-6-8(2)9(3)10-7-11(13)15-12(10)14;;;;;;;;;/h8-10H,4-7H2,1-3H3;9*1H4
InChIKeyKPUOLOLUDQXNTC-UHFFFAOYSA-N
MW356.68 g/mol
LogP8.26
Rot. Bonds5

About methane;3-(3-methylheptan-2-yl)oxolane-2,5-dione

methane;3-(3-methylheptan-2-yl)oxolane-2,5-dione (PubChem CID 159205301) has the molecular formula C21H56O3 and a molecular weight of 356.68 g/mol. Its IUPAC name is methane;3-(3-methylheptan-2-yl)oxolane-2,5-dione.

Molecular Properties

Compound Namemethane;3-(3-methylheptan-2-yl)oxolane-2,5-dione
PubChem CID159205301
Molecular FormulaC21H56O3
Molecular Weight356.68 g/mol
Exact Mass356.42
IUPAC Namemethane;3-(3-methylheptan-2-yl)oxolane-2,5-dione
SMILESC.C.C.C.C.C.C.C.C.CCCCC(C)C(C)C1CC(=O)OC1=O
InChIInChI=1S/C12H20O3.9CH4/c1-4-5-6-8(2)9(3)10-7-11(13)15-12(10)14;;;;;;;;;/h8-10H,4-7H2,1-3H3;9*1H4
InChIKeyKPUOLOLUDQXNTC-UHFFFAOYSA-N
XLogP8.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.68
LogP ≤ 58.26
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

3-octadecan-2-yloxolane-2,5-dione
CID 86037827
3-octadecan-8-yloxolane-2,5-dione
CID 150546786
3-hept-1-en-3-yloxolane-2,5-dione;3-hex-1-en-3-yloxolane-2,5-dione
CID 157064477
3-hexadecan-4-yloxolane-2,5-dione
CID 152596663
3-(10-methyltetradec-7-en-6-yl)oxolane-2,5-dione
CID 134320042
3-(1-silylpropyl)oxolane-2,5-dione
CID 173422066
3-(11-methylpentadecyl)oxolane-2,5-dione
CID 90097452
3-tridec-8-en-6-yloxolane-2,5-dione
CID 88684953
2,2-dimethylpropane;3-propan-2-yloxolane-2,5-dione
CID 145340196
3-(10-methylpentadecyl)oxolane-2,5-dione
CID 90097545
3-(6-butyldodecyl)oxolane-2,5-dione
CID 151288134
3-[(E)-hept-4-en-3-yl]oxolane-2,5-dione
CID 22979801

Frequently Asked Questions

What is the IUPAC name of methane;3-(3-methylheptan-2-yl)oxolane-2,5-dione?
The IUPAC name of methane;3-(3-methylheptan-2-yl)oxolane-2,5-dione (CID 159205301) is methane;3-(3-methylheptan-2-yl)oxolane-2,5-dione.
What is the SMILES notation for methane;3-(3-methylheptan-2-yl)oxolane-2,5-dione?
The canonical SMILES for methane;3-(3-methylheptan-2-yl)oxolane-2,5-dione is C.C.C.C.C.C.C.C.C.CCCCC(C)C(C)C1CC(=O)OC1=O.
What is the InChIKey of methane;3-(3-methylheptan-2-yl)oxolane-2,5-dione?
The InChIKey is KPUOLOLUDQXNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3.9CH4/c1-4-5-6-8(2)9(3)10-7-11(13)15-12(10)14;;;;;;;;;/h8-10H,4-7H2,1-3H3;9*1H4.
What are the key properties of methane;3-(3-methylheptan-2-yl)oxolane-2,5-dione?
methane;3-(3-methylheptan-2-yl)oxolane-2,5-dione has a molecular weight of 356.68 g/mol, XLogP of 8.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methane;3-(3-methylheptan-2-yl)oxolane-2,5-dione is sourced from PubChem (CID 159205301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).