hexan-3-yl 7,7-dimethyloctaneperoxoate

C16H32O3 — CID 150396608

IUPAChexan-3-yl 7,7-dimethyloctaneperoxoate
SMILESCCCC(CC)OOC(=O)CCCCCC(C)(C)C
InChIInChI=1S/C16H32O3/c1-6-11-14(7-2)18-19-15(17)12-9-8-10-13-16(3,4)5/h14H,6-13H2,1-5H3
InChIKeyHCWGSJAKJOBQOJ-UHFFFAOYSA-N
MW272.43 g/mol
LogP5.04
Rot. Bonds10

About hexan-3-yl 7,7-dimethyloctaneperoxoate

hexan-3-yl 7,7-dimethyloctaneperoxoate (PubChem CID 150396608) has the molecular formula C16H32O3 and a molecular weight of 272.43 g/mol. Its IUPAC name is hexan-3-yl 7,7-dimethyloctaneperoxoate.

Molecular Properties

Compound Namehexan-3-yl 7,7-dimethyloctaneperoxoate
PubChem CID150396608
Molecular FormulaC16H32O3
Molecular Weight272.43 g/mol
Exact Mass272.24
IUPAC Namehexan-3-yl 7,7-dimethyloctaneperoxoate
SMILESCCCC(CC)OOC(=O)CCCCCC(C)(C)C
InChIInChI=1S/C16H32O3/c1-6-11-14(7-2)18-19-15(17)12-9-8-10-13-16(3,4)5/h14H,6-13H2,1-5H3
InChIKeyHCWGSJAKJOBQOJ-UHFFFAOYSA-N
XLogP5.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.43
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

3-hydroxypentyl 7,7-dimethyloctaneperoxoate
CID 87631164
9,9-dimethyldecanoyl 9,9-dimethyldecanoate
CID 141055153
4,4-dimethylpentyl 7,7-dimethyloctaneperoxoate
CID 163894829
heptadecan-9-yl 8-bromooctaneperoxoate
CID 170207034
2,3,3-trimethylpentan-2-yl 7,7-dimethyloctaneperoxoate
CID 87560828
7,7-dimethyloctanoyloxy(2-ethylhexanoyloxy)lead
CID 71300519
hexan-3-yl 6-bromohexanoate
CID 175414714
decyl 6,6-dimethylheptanoate
CID 141285002
amino 7,7-dimethyloctanoate
CID 156697995
CID 162111833
CID 162111833
butan-2-yl octaneperoxoate
CID 151142810
(2-methylpropan-2-yl)oxy 6,6-dimethylheptaneperoxoate
CID 141059221

Frequently Asked Questions

What is the IUPAC name of hexan-3-yl 7,7-dimethyloctaneperoxoate?
The IUPAC name of hexan-3-yl 7,7-dimethyloctaneperoxoate (CID 150396608) is hexan-3-yl 7,7-dimethyloctaneperoxoate.
What is the SMILES notation for hexan-3-yl 7,7-dimethyloctaneperoxoate?
The canonical SMILES for hexan-3-yl 7,7-dimethyloctaneperoxoate is CCCC(CC)OOC(=O)CCCCCC(C)(C)C.
What is the InChIKey of hexan-3-yl 7,7-dimethyloctaneperoxoate?
The InChIKey is HCWGSJAKJOBQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O3/c1-6-11-14(7-2)18-19-15(17)12-9-8-10-13-16(3,4)5/h14H,6-13H2,1-5H3.
What are the key properties of hexan-3-yl 7,7-dimethyloctaneperoxoate?
hexan-3-yl 7,7-dimethyloctaneperoxoate has a molecular weight of 272.43 g/mol, XLogP of 5.04, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexan-3-yl 7,7-dimethyloctaneperoxoate is sourced from PubChem (CID 150396608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).