3-hydroperoxy-3-[3-hydroperoxy-4-(2-methylpropyl)heptadecan-3-yl]peroxy-4-(2-methylpropyl)heptadecane

C42H86O6 — CID 87740651

IUPAC3-hydroperoxy-3-[3-hydroperoxy-4-(2-methylpropyl)heptadecan-3-yl]peroxy-4-(2-methylpropyl)heptadecane
SMILESCCCCCCCCCCCCCC(CC(C)C)C(CC)(OO)OOC(CC)(OO)C(CCCCCCCCCCCCC)CC(C)C
InChIInChI=1S/C42H86O6/c1-9-13-15-17-19-21-23-25-27-29-31-33-39(35-37(5)6)41(11-3,45-43)47-48-42(12-4,46-44)40(36-38(7)8)34-32-30-28-26-24-22-20-18-16-14-10-2/h37-40,43-44H,9-36H2,1-8H3
InChIKeyWGXDKGZSXKAPNC-UHFFFAOYSA-N
MW687.14 g/mol
LogP14.85
Rot. Bonds37

About 3-hydroperoxy-3-[3-hydroperoxy-4-(2-methylpropyl)heptadecan-3-yl]peroxy-4-(2-methylpropyl)heptadecane

3-hydroperoxy-3-[3-hydroperoxy-4-(2-methylpropyl)heptadecan-3-yl]peroxy-4-(2-methylpropyl)heptadecane (PubChem CID 87740651) has the molecular formula C42H86O6 and a molecular weight of 687.14 g/mol. Its IUPAC name is 3-hydroperoxy-3-[3-hydroperoxy-4-(2-methylpropyl)heptadecan-3-yl]peroxy-4-(2-methylpropyl)heptadecane.

Molecular Properties

Compound Name3-hydroperoxy-3-[3-hydroperoxy-4-(2-methylpropyl)heptadecan-3-yl]peroxy-4-(2-methylpropyl)heptadecane
PubChem CID87740651
Molecular FormulaC42H86O6
Molecular Weight687.14 g/mol
Exact Mass686.64
IUPAC Name3-hydroperoxy-3-[3-hydroperoxy-4-(2-methylpropyl)heptadecan-3-yl]peroxy-4-(2-methylpropyl)heptadecane
SMILESCCCCCCCCCCCCCC(CC(C)C)C(CC)(OO)OOC(CC)(OO)C(CCCCCCCCCCCCC)CC(C)C
InChIInChI=1S/C42H86O6/c1-9-13-15-17-19-21-23-25-27-29-31-33-39(35-37(5)6)41(11-3,45-43)47-48-42(12-4,46-44)40(36-38(7)8)34-32-30-28-26-24-22-20-18-16-14-10-2/h37-40,43-44H,9-36H2,1-8H3
InChIKeyWGXDKGZSXKAPNC-UHFFFAOYSA-N
XLogP14.85
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds37
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.14
LogP ≤ 514.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4,4-bis[(2-methylpropan-2-yl)oxy]-5-(2-methylpropyl)tridecane
CID 150477010
2-methyl-4-(trimethoxymethyl)dodecane
CID 150841512
3-ethyl-4-pentyldodecan-3-ol
CID 91804160
3-[1,1-di(propan-2-yloxy)propyl]undecane-1-thiol
CID 150466211
2,4-dimethyltetradecane
CID 53423723
(4S)-2,4-dimethylicosane
CID 134952934
4-hexyl-2-methyl-3-propan-2-yldodecan-3-ol
CID 170161295
4-heptyl-2-methyl-3-propan-2-yldocosan-3-ol
CID 150620185
10,10-dimethoxy-9-methyloctacosane
CID 151883229
5,5-dimethoxy-6-methyltetradecane
CID 150194841
7,7-dimethoxy-8-methylhexadecane
CID 150332936
10,10-dimethoxy-9-methylhenicosane
CID 150642222

Frequently Asked Questions

What is the IUPAC name of 3-hydroperoxy-3-[3-hydroperoxy-4-(2-methylpropyl)heptadecan-3-yl]peroxy-4-(2-methylpropyl)heptadecane?
The IUPAC name of 3-hydroperoxy-3-[3-hydroperoxy-4-(2-methylpropyl)heptadecan-3-yl]peroxy-4-(2-methylpropyl)heptadecane (CID 87740651) is 3-hydroperoxy-3-[3-hydroperoxy-4-(2-methylpropyl)heptadecan-3-yl]peroxy-4-(2-methylpropyl)heptadecane.
What is the SMILES notation for 3-hydroperoxy-3-[3-hydroperoxy-4-(2-methylpropyl)heptadecan-3-yl]peroxy-4-(2-methylpropyl)heptadecane?
The canonical SMILES for 3-hydroperoxy-3-[3-hydroperoxy-4-(2-methylpropyl)heptadecan-3-yl]peroxy-4-(2-methylpropyl)heptadecane is CCCCCCCCCCCCCC(CC(C)C)C(CC)(OO)OOC(CC)(OO)C(CCCCCCCCCCCCC)CC(C)C.
What is the InChIKey of 3-hydroperoxy-3-[3-hydroperoxy-4-(2-methylpropyl)heptadecan-3-yl]peroxy-4-(2-methylpropyl)heptadecane?
The InChIKey is WGXDKGZSXKAPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H86O6/c1-9-13-15-17-19-21-23-25-27-29-31-33-39(35-37(5)6)41(11-3,45-43)47-48-42(12-4,46-44)40(36-38(7)8)34-32-30-28-26-24-22-20-18-16-14-10-2/h37-40,43-44H,9-36H2,1-8H3.
What are the key properties of 3-hydroperoxy-3-[3-hydroperoxy-4-(2-methylpropyl)heptadecan-3-yl]peroxy-4-(2-methylpropyl)heptadecane?
3-hydroperoxy-3-[3-hydroperoxy-4-(2-methylpropyl)heptadecan-3-yl]peroxy-4-(2-methylpropyl)heptadecane has a molecular weight of 687.14 g/mol, XLogP of 14.85, 37 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroperoxy-3-[3-hydroperoxy-4-(2-methylpropyl)heptadecan-3-yl]peroxy-4-(2-methylpropyl)heptadecane is sourced from PubChem (CID 87740651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).