hexadecane;2-hydroperoxy-2-methylpropane

C20H44O2 — CID 118071851

IUPAChexadecane;2-hydroperoxy-2-methylpropane
SMILESCC(C)(C)OO.CCCCCCCCCCCCCCCC
InChIInChI=1S/C16H34.C4H10O2/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;1-4(2,3)6-5/h3-16H2,1-2H3;5H,1-3H3
InChIKeyDVPFTRAGEONAIT-UHFFFAOYSA-N
MW316.57 g/mol
LogP7.76
Rot. Bonds13

About hexadecane;2-hydroperoxy-2-methylpropane

hexadecane;2-hydroperoxy-2-methylpropane (PubChem CID 118071851) has the molecular formula C20H44O2 and a molecular weight of 316.57 g/mol. Its IUPAC name is hexadecane;2-hydroperoxy-2-methylpropane.

Molecular Properties

Compound Namehexadecane;2-hydroperoxy-2-methylpropane
PubChem CID118071851
Molecular FormulaC20H44O2
Molecular Weight316.57 g/mol
Exact Mass316.33
IUPAC Namehexadecane;2-hydroperoxy-2-methylpropane
SMILESCC(C)(C)OO.CCCCCCCCCCCCCCCC
InChIInChI=1S/C16H34.C4H10O2/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;1-4(2,3)6-5/h3-16H2,1-2H3;5H,1-3H3
InChIKeyDVPFTRAGEONAIT-UHFFFAOYSA-N
XLogP7.76
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.57
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of hexadecane;2-hydroperoxy-2-methylpropane?
The IUPAC name of hexadecane;2-hydroperoxy-2-methylpropane (CID 118071851) is hexadecane;2-hydroperoxy-2-methylpropane.
What is the SMILES notation for hexadecane;2-hydroperoxy-2-methylpropane?
The canonical SMILES for hexadecane;2-hydroperoxy-2-methylpropane is CC(C)(C)OO.CCCCCCCCCCCCCCCC.
What is the InChIKey of hexadecane;2-hydroperoxy-2-methylpropane?
The InChIKey is DVPFTRAGEONAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34.C4H10O2/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;1-4(2,3)6-5/h3-16H2,1-2H3;5H,1-3H3.
What are the key properties of hexadecane;2-hydroperoxy-2-methylpropane?
hexadecane;2-hydroperoxy-2-methylpropane has a molecular weight of 316.57 g/mol, XLogP of 7.76, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecane;2-hydroperoxy-2-methylpropane is sourced from PubChem (CID 118071851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).