2,2,12,12-tetramethyl-3-(2,2,12,12-tetramethyltridecan-3-ylperoxy)tridecane

C34H70O2 — CID 150462473

IUPAC2,2,12,12-tetramethyl-3-(2,2,12,12-tetramethyltridecan-3-ylperoxy)tridecane
SMILESCC(C)(C)CCCCCCCCC(OOC(CCCCCCCCC(C)(C)C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C34H70O2/c1-31(2,3)27-23-19-15-13-17-21-25-29(33(7,8)9)35-36-30(34(10,11)12)26-22-18-14-16-20-24-28-32(4,5)6/h29-30H,13-28H2,1-12H3
InChIKeyHQBMBEWSVWEJIP-UHFFFAOYSA-N
MW510.93 g/mol
LogP12.10
Rot. Bonds19

About 2,2,12,12-tetramethyl-3-(2,2,12,12-tetramethyltridecan-3-ylperoxy)tridecane

2,2,12,12-tetramethyl-3-(2,2,12,12-tetramethyltridecan-3-ylperoxy)tridecane (PubChem CID 150462473) has the molecular formula C34H70O2 and a molecular weight of 510.93 g/mol. Its IUPAC name is 2,2,12,12-tetramethyl-3-(2,2,12,12-tetramethyltridecan-3-ylperoxy)tridecane.

Molecular Properties

Compound Name2,2,12,12-tetramethyl-3-(2,2,12,12-tetramethyltridecan-3-ylperoxy)tridecane
PubChem CID150462473
Molecular FormulaC34H70O2
Molecular Weight510.93 g/mol
Exact Mass510.54
IUPAC Name2,2,12,12-tetramethyl-3-(2,2,12,12-tetramethyltridecan-3-ylperoxy)tridecane
SMILESCC(C)(C)CCCCCCCCC(OOC(CCCCCCCCC(C)(C)C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C34H70O2/c1-31(2,3)27-23-19-15-13-17-21-25-29(33(7,8)9)35-36-30(34(10,11)12)26-22-18-14-16-20-24-28-32(4,5)6/h29-30H,13-28H2,1-12H3
InChIKeyHQBMBEWSVWEJIP-UHFFFAOYSA-N
XLogP12.10
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.93
LogP ≤ 512.10
H-Bond Donors ≤ 50
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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Related Compounds

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2,2,3,8,8-pentamethylnonane
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2,2,8,8-tetramethyl-3-propan-2-ylnonane
CID 174911208
1,1-difluoro-6,6-dimethylheptane
CID 162546967
3-(2,2-dimethylpropoxy)-2,2-dimethyldecane
CID 141041946
2,2,7,13-tetramethyltetradecane
CID 164934007
2,2,22,22-tetramethyl-12-nonyltricosane
CID 150859167
2-(6,6-dimethylheptyl)-8,8-dimethylnonan-1-ol
CID 129034366
2,2,13-trimethylpentadecane
CID 150334228
1-methoxy-8,8-dimethylnonan-2-ol
CID 147170172
9,9-dimethyldecan-3-ol
CID 156689502

Frequently Asked Questions

What is the IUPAC name of 2,2,12,12-tetramethyl-3-(2,2,12,12-tetramethyltridecan-3-ylperoxy)tridecane?
The IUPAC name of 2,2,12,12-tetramethyl-3-(2,2,12,12-tetramethyltridecan-3-ylperoxy)tridecane (CID 150462473) is 2,2,12,12-tetramethyl-3-(2,2,12,12-tetramethyltridecan-3-ylperoxy)tridecane.
What is the SMILES notation for 2,2,12,12-tetramethyl-3-(2,2,12,12-tetramethyltridecan-3-ylperoxy)tridecane?
The canonical SMILES for 2,2,12,12-tetramethyl-3-(2,2,12,12-tetramethyltridecan-3-ylperoxy)tridecane is CC(C)(C)CCCCCCCCC(OOC(CCCCCCCCC(C)(C)C)C(C)(C)C)C(C)(C)C.
What is the InChIKey of 2,2,12,12-tetramethyl-3-(2,2,12,12-tetramethyltridecan-3-ylperoxy)tridecane?
The InChIKey is HQBMBEWSVWEJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H70O2/c1-31(2,3)27-23-19-15-13-17-21-25-29(33(7,8)9)35-36-30(34(10,11)12)26-22-18-14-16-20-24-28-32(4,5)6/h29-30H,13-28H2,1-12H3.
What are the key properties of 2,2,12,12-tetramethyl-3-(2,2,12,12-tetramethyltridecan-3-ylperoxy)tridecane?
2,2,12,12-tetramethyl-3-(2,2,12,12-tetramethyltridecan-3-ylperoxy)tridecane has a molecular weight of 510.93 g/mol, XLogP of 12.10, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,12,12-tetramethyl-3-(2,2,12,12-tetramethyltridecan-3-ylperoxy)tridecane is sourced from PubChem (CID 150462473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).