4-(1-hydroperoxy-2,2-dimethylbutyl)-4-methyloxan-2-one

C12H22O4 — CID 20580320

IUPAC4-(1-hydroperoxy-2,2-dimethylbutyl)-4-methyloxan-2-one
SMILESCCC(C)(C)C(OO)C1(C)CCOC(=O)C1
InChIInChI=1S/C12H22O4/c1-5-11(2,3)10(16-14)12(4)6-7-15-9(13)8-12/h10,14H,5-8H2,1-4H3
InChIKeyGUZJYGKHDYMPCM-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.62
Rot. Bonds4

About 4-(1-hydroperoxy-2,2-dimethylbutyl)-4-methyloxan-2-one

4-(1-hydroperoxy-2,2-dimethylbutyl)-4-methyloxan-2-one (PubChem CID 20580320) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is 4-(1-hydroperoxy-2,2-dimethylbutyl)-4-methyloxan-2-one.

Molecular Properties

Compound Name4-(1-hydroperoxy-2,2-dimethylbutyl)-4-methyloxan-2-one
PubChem CID20580320
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name4-(1-hydroperoxy-2,2-dimethylbutyl)-4-methyloxan-2-one
SMILESCCC(C)(C)C(OO)C1(C)CCOC(=O)C1
InChIInChI=1S/C12H22O4/c1-5-11(2,3)10(16-14)12(4)6-7-15-9(13)8-12/h10,14H,5-8H2,1-4H3
InChIKeyGUZJYGKHDYMPCM-UHFFFAOYSA-N
XLogP2.62
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroperoxy-2,2-dimethylbutyl)-4-methyloxan-2-one?
The IUPAC name of 4-(1-hydroperoxy-2,2-dimethylbutyl)-4-methyloxan-2-one (CID 20580320) is 4-(1-hydroperoxy-2,2-dimethylbutyl)-4-methyloxan-2-one.
What is the SMILES notation for 4-(1-hydroperoxy-2,2-dimethylbutyl)-4-methyloxan-2-one?
The canonical SMILES for 4-(1-hydroperoxy-2,2-dimethylbutyl)-4-methyloxan-2-one is CCC(C)(C)C(OO)C1(C)CCOC(=O)C1.
What is the InChIKey of 4-(1-hydroperoxy-2,2-dimethylbutyl)-4-methyloxan-2-one?
The InChIKey is GUZJYGKHDYMPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-5-11(2,3)10(16-14)12(4)6-7-15-9(13)8-12/h10,14H,5-8H2,1-4H3.
What are the key properties of 4-(1-hydroperoxy-2,2-dimethylbutyl)-4-methyloxan-2-one?
4-(1-hydroperoxy-2,2-dimethylbutyl)-4-methyloxan-2-one has a molecular weight of 230.30 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroperoxy-2,2-dimethylbutyl)-4-methyloxan-2-one is sourced from PubChem (CID 20580320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).