butan-2-yl 2-methylheptan-2-ylperoxy carbonate

C13H26O5 — CID 139911710

IUPACbutan-2-yl 2-methylheptan-2-ylperoxy carbonate
SMILESCCCCCC(C)(C)OOOC(=O)OC(C)CC
InChIInChI=1S/C13H26O5/c1-6-8-9-10-13(4,5)17-18-16-12(14)15-11(3)7-2/h11H,6-10H2,1-5H3
InChIKeyZQLHUZPWLMPFFX-UHFFFAOYSA-N
MW262.35 g/mol
LogP4.16
Rot. Bonds9

About butan-2-yl 2-methylheptan-2-ylperoxy carbonate

butan-2-yl 2-methylheptan-2-ylperoxy carbonate (PubChem CID 139911710) has the molecular formula C13H26O5 and a molecular weight of 262.35 g/mol. Its IUPAC name is butan-2-yl 2-methylheptan-2-ylperoxy carbonate.

Molecular Properties

Compound Namebutan-2-yl 2-methylheptan-2-ylperoxy carbonate
PubChem CID139911710
Molecular FormulaC13H26O5
Molecular Weight262.35 g/mol
Exact Mass262.18
IUPAC Namebutan-2-yl 2-methylheptan-2-ylperoxy carbonate
SMILESCCCCCC(C)(C)OOOC(=O)OC(C)CC
InChIInChI=1S/C13H26O5/c1-6-8-9-10-13(4,5)17-18-16-12(14)15-11(3)7-2/h11H,6-10H2,1-5H3
InChIKeyZQLHUZPWLMPFFX-UHFFFAOYSA-N
XLogP4.16
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(2,5-dimethyl-5-octan-2-yloxycarbonylperoxyhexan-2-yl)oxy octan-2-yl carbonate
CID 139887865
[(2R)-butan-2-yl] [(2R)-butan-2-yl]oxycarbonyloxy carbonate
CID 97292372
[(2S)-butan-2-yl] 3,3-dimethyloctanoate
CID 124660433
octadecyl 2-(2-methylheptan-2-yloxyperoxy)-2-oxoacetate
CID 23372244
(4-tert-butylcyclohexyl) 2-methylheptan-2-ylperoxy carbonate
CID 139635896
2-methylheptan-2-yloxy 2-(2-methylheptan-2-ylperoxycarbonyloxy)ethyl carbonate
CID 21289257
2-methoxyperoxy-2-methylnonane
CID 90108222
2-methoxyperoxy-2-methyldecane
CID 90108223
4-methyl-4-(2-methylheptan-2-ylperoxy)pentan-2-ol
CID 87824096
[(2R)-butan-2-yl] pentyl carbonate
CID 87213019
2-methylpentan-2-ylperoxy 3-methylpentyl carbonate
CID 156755031
[(2R)-butan-2-yl] [(2S)-butan-2-yl] carbonate
CID 173085312

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-methylheptan-2-ylperoxy carbonate?
The IUPAC name of butan-2-yl 2-methylheptan-2-ylperoxy carbonate (CID 139911710) is butan-2-yl 2-methylheptan-2-ylperoxy carbonate.
What is the SMILES notation for butan-2-yl 2-methylheptan-2-ylperoxy carbonate?
The canonical SMILES for butan-2-yl 2-methylheptan-2-ylperoxy carbonate is CCCCCC(C)(C)OOOC(=O)OC(C)CC.
What is the InChIKey of butan-2-yl 2-methylheptan-2-ylperoxy carbonate?
The InChIKey is ZQLHUZPWLMPFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O5/c1-6-8-9-10-13(4,5)17-18-16-12(14)15-11(3)7-2/h11H,6-10H2,1-5H3.
What are the key properties of butan-2-yl 2-methylheptan-2-ylperoxy carbonate?
butan-2-yl 2-methylheptan-2-ylperoxy carbonate has a molecular weight of 262.35 g/mol, XLogP of 4.16, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-methylheptan-2-ylperoxy carbonate is sourced from PubChem (CID 139911710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).