butyl 4-tert-butyl-4-(hydroperoxymethyl)-5,5-dimethylhexanoate

C17H34O4 — CID 174247626

IUPACbutyl 4-tert-butyl-4-(hydroperoxymethyl)-5,5-dimethylhexanoate
SMILESCCCCOC(=O)CCC(COO)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C17H34O4/c1-8-9-12-20-14(18)10-11-17(13-21-19,15(2,3)4)16(5,6)7/h19H,8-13H2,1-7H3
InChIKeySUUAOJPGAQXKHQ-UHFFFAOYSA-N
MW302.46 g/mol
LogP4.68
Rot. Bonds8

About butyl 4-tert-butyl-4-(hydroperoxymethyl)-5,5-dimethylhexanoate

butyl 4-tert-butyl-4-(hydroperoxymethyl)-5,5-dimethylhexanoate (PubChem CID 174247626) has the molecular formula C17H34O4 and a molecular weight of 302.46 g/mol. Its IUPAC name is butyl 4-tert-butyl-4-(hydroperoxymethyl)-5,5-dimethylhexanoate.

Molecular Properties

Compound Namebutyl 4-tert-butyl-4-(hydroperoxymethyl)-5,5-dimethylhexanoate
PubChem CID174247626
Molecular FormulaC17H34O4
Molecular Weight302.46 g/mol
Exact Mass302.25
IUPAC Namebutyl 4-tert-butyl-4-(hydroperoxymethyl)-5,5-dimethylhexanoate
SMILESCCCCOC(=O)CCC(COO)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C17H34O4/c1-8-9-12-20-14(18)10-11-17(13-21-19,15(2,3)4)16(5,6)7/h19H,8-13H2,1-7H3
InChIKeySUUAOJPGAQXKHQ-UHFFFAOYSA-N
XLogP4.68
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

octadecyl 4,4-dimethylpentanoate
CID 174604601
pentyl 4-amino-4-methylpentanoate
CID 62048190
butyl 4-cyano-4-methylpentanoate
CID 123643608
dibutyl heptadecanedioate
CID 87117348
decyl 6,6-dimethylheptanoate
CID 141285002
butyl 4,4-bis(2-methylbutan-2-ylperoxy)pentanoate
CID 23506147
butyl 3-hydroxy-3-methylbutanoate
CID 54482919
butyl 3,3-dihydroxybutanoate
CID 166790981
butyl dodecanoate;stannane
CID 173127459
1-O-butyl 4-O-heptyl butanedioate
CID 91701655
butyl hexanoate;λ2-stannane
CID 174326470
butyl nonadecanoate
CID 3015296

Frequently Asked Questions

What is the IUPAC name of butyl 4-tert-butyl-4-(hydroperoxymethyl)-5,5-dimethylhexanoate?
The IUPAC name of butyl 4-tert-butyl-4-(hydroperoxymethyl)-5,5-dimethylhexanoate (CID 174247626) is butyl 4-tert-butyl-4-(hydroperoxymethyl)-5,5-dimethylhexanoate.
What is the SMILES notation for butyl 4-tert-butyl-4-(hydroperoxymethyl)-5,5-dimethylhexanoate?
The canonical SMILES for butyl 4-tert-butyl-4-(hydroperoxymethyl)-5,5-dimethylhexanoate is CCCCOC(=O)CCC(COO)(C(C)(C)C)C(C)(C)C.
What is the InChIKey of butyl 4-tert-butyl-4-(hydroperoxymethyl)-5,5-dimethylhexanoate?
The InChIKey is SUUAOJPGAQXKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O4/c1-8-9-12-20-14(18)10-11-17(13-21-19,15(2,3)4)16(5,6)7/h19H,8-13H2,1-7H3.
What are the key properties of butyl 4-tert-butyl-4-(hydroperoxymethyl)-5,5-dimethylhexanoate?
butyl 4-tert-butyl-4-(hydroperoxymethyl)-5,5-dimethylhexanoate has a molecular weight of 302.46 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-tert-butyl-4-(hydroperoxymethyl)-5,5-dimethylhexanoate is sourced from PubChem (CID 174247626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).