bis(1-hydroperoxytetradecane) dicarbonate

C30H60O10-4 — CID 18381164

IUPACbis(1-hydroperoxytetradecane) dicarbonate
SMILESCCCCCCCCCCCCCCOO.CCCCCCCCCCCCCCOO.O=C([O-])[O-].O=C([O-])[O-]
InChIInChI=1S/2C14H30O2.2CH2O3/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-15;2*2-1(3)4/h2*15H,2-14H2,1H3;2*(H2,2,3,4)/p-4
InChIKeySMQMCUDGSWOCNI-UHFFFAOYSA-J
MW580.80 g/mol
LogP5.46
Rot. Bonds26

About bis(1-hydroperoxytetradecane) dicarbonate

bis(1-hydroperoxytetradecane) dicarbonate (PubChem CID 18381164) has the molecular formula C30H60O10-4 and a molecular weight of 580.80 g/mol. Its IUPAC name is bis(1-hydroperoxytetradecane) dicarbonate.

Molecular Properties

Compound Namebis(1-hydroperoxytetradecane) dicarbonate
PubChem CID18381164
Molecular FormulaC30H60O10-4
Molecular Weight580.80 g/mol
Exact Mass580.42
IUPAC Namebis(1-hydroperoxytetradecane) dicarbonate
SMILESCCCCCCCCCCCCCCOO.CCCCCCCCCCCCCCOO.O=C([O-])[O-].O=C([O-])[O-]
InChIInChI=1S/2C14H30O2.2CH2O3/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-15;2*2-1(3)4/h2*15H,2-14H2,1H3;2*(H2,2,3,4)/p-4
InChIKeySMQMCUDGSWOCNI-UHFFFAOYSA-J
XLogP5.46
TPSA185.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.80
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

carbonic acid;1-hydroperoxydocosane
CID 175324088
1-hydroperoxyheptadecane
CID 123893325
butanedioic acid;1-hydroperoxyoctadecane
CID 154975384
disodium;1-octadecoxyoctadecane;carbonate
CID 175470483
N,N-dimethylmethanamine;1-hydroperoxydodecane
CID 174656380
magnesium;hydride;1-hydroperoxypentane
CID 175424420
hexyl carbonate;tin(4+)
CID 161248658
sodium;1-decoxydecane;acetate
CID 154928791
ethane;hexane;dicarbonate;hydrate
CID 18475207
cadmium;bis(1-hydroperoxybutane)
CID 134995939
hafnium;1-hydroperoxybutane
CID 159843277
1-(2-hydroperoxyethoxy)tridecane
CID 87578926

Frequently Asked Questions

What is the IUPAC name of bis(1-hydroperoxytetradecane) dicarbonate?
The IUPAC name of bis(1-hydroperoxytetradecane) dicarbonate (CID 18381164) is bis(1-hydroperoxytetradecane) dicarbonate.
What is the SMILES notation for bis(1-hydroperoxytetradecane) dicarbonate?
The canonical SMILES for bis(1-hydroperoxytetradecane) dicarbonate is CCCCCCCCCCCCCCOO.CCCCCCCCCCCCCCOO.O=C([O-])[O-].O=C([O-])[O-].
What is the InChIKey of bis(1-hydroperoxytetradecane) dicarbonate?
The InChIKey is SMQMCUDGSWOCNI-UHFFFAOYSA-J. The full InChI is InChI=1S/2C14H30O2.2CH2O3/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-15;2*2-1(3)4/h2*15H,2-14H2,1H3;2*(H2,2,3,4)/p-4.
What are the key properties of bis(1-hydroperoxytetradecane) dicarbonate?
bis(1-hydroperoxytetradecane) dicarbonate has a molecular weight of 580.80 g/mol, XLogP of 5.46, 26 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-hydroperoxytetradecane) dicarbonate is sourced from PubChem (CID 18381164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).