carbonic acid;1-hydroperoxybutane;3-(hydroperoxymethyl)heptane

C16H36O16 — CID 173419289

IUPACcarbonic acid;1-hydroperoxybutane;3-(hydroperoxymethyl)heptane
SMILESCCCCC(CC)COO.CCCCOO.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O
InChIInChI=1S/C8H18O2.C4H10O2.4CH2O3/c1-3-5-6-8(4-2)7-10-9;1-2-3-4-6-5;4*2-1(3)4/h8-9H,3-7H2,1-2H3;5H,2-4H2,1H3;4*(H2,2,3,4)
InChIKeyWRYYSKBLPXYEFT-UHFFFAOYSA-N
MW484.45 g/mol
LogP4.86
Rot. Bonds9

About carbonic acid;1-hydroperoxybutane;3-(hydroperoxymethyl)heptane

carbonic acid;1-hydroperoxybutane;3-(hydroperoxymethyl)heptane (PubChem CID 173419289) has the molecular formula C16H36O16 and a molecular weight of 484.45 g/mol. Its IUPAC name is carbonic acid;1-hydroperoxybutane;3-(hydroperoxymethyl)heptane.

Molecular Properties

Compound Namecarbonic acid;1-hydroperoxybutane;3-(hydroperoxymethyl)heptane
PubChem CID173419289
Molecular FormulaC16H36O16
Molecular Weight484.45 g/mol
Exact Mass484.20
IUPAC Namecarbonic acid;1-hydroperoxybutane;3-(hydroperoxymethyl)heptane
SMILESCCCCC(CC)COO.CCCCOO.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O
InChIInChI=1S/C8H18O2.C4H10O2.4CH2O3/c1-3-5-6-8(4-2)7-10-9;1-2-3-4-6-5;4*2-1(3)4/h8-9H,3-7H2,1-2H3;5H,2-4H2,1H3;4*(H2,2,3,4)
InChIKeyWRYYSKBLPXYEFT-UHFFFAOYSA-N
XLogP4.86
TPSA289.04 Ų
H-Bond Donors10
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.45
LogP ≤ 54.86
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 108

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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(2S)-2-(2-ethylhexoxy)propanoic acid
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[(2R)-2-ethylhexoxy]carbonyloxy [(2S)-2-ethylhexyl] carbonate
CID 94863795
1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate
CID 42587879
2-ethylhexyl 3-hexylundecanoate
CID 23148711
(3R)-3-[[(2R)-2-ethylhexoxy]methyl]heptane
CID 91827254
2-ethylhexyl 2-aminohexanoate
CID 61303871
2-ethylhexyl (2S)-2-aminohexanoate
CID 107145199
bis(2-ethylhexyl propanoate);hydroxylamine
CID 88651509
ethyl 2-ethylhexyl carbonate
CID 54194012

Frequently Asked Questions

What is the IUPAC name of carbonic acid;1-hydroperoxybutane;3-(hydroperoxymethyl)heptane?
The IUPAC name of carbonic acid;1-hydroperoxybutane;3-(hydroperoxymethyl)heptane (CID 173419289) is carbonic acid;1-hydroperoxybutane;3-(hydroperoxymethyl)heptane.
What is the SMILES notation for carbonic acid;1-hydroperoxybutane;3-(hydroperoxymethyl)heptane?
The canonical SMILES for carbonic acid;1-hydroperoxybutane;3-(hydroperoxymethyl)heptane is CCCCC(CC)COO.CCCCOO.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.
What is the InChIKey of carbonic acid;1-hydroperoxybutane;3-(hydroperoxymethyl)heptane?
The InChIKey is WRYYSKBLPXYEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O2.C4H10O2.4CH2O3/c1-3-5-6-8(4-2)7-10-9;1-2-3-4-6-5;4*2-1(3)4/h8-9H,3-7H2,1-2H3;5H,2-4H2,1H3;4*(H2,2,3,4).
What are the key properties of carbonic acid;1-hydroperoxybutane;3-(hydroperoxymethyl)heptane?
carbonic acid;1-hydroperoxybutane;3-(hydroperoxymethyl)heptane has a molecular weight of 484.45 g/mol, XLogP of 4.86, 9 rotatable bonds, 10 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;1-hydroperoxybutane;3-(hydroperoxymethyl)heptane is sourced from PubChem (CID 173419289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).