carbonic acid;bis(3-ethyl-1-hydroperoxy-5-methylhexane)

C20H44O10 — CID 173414822

IUPACcarbonic acid;bis(3-ethyl-1-hydroperoxy-5-methylhexane)
SMILESCCC(CCOO)CC(C)C.CCC(CCOO)CC(C)C.O=C(O)O.O=C(O)O
InChIInChI=1S/2C9H20O2.2CH2O3/c2*1-4-9(5-6-11-10)7-8(2)3;2*2-1(3)4/h2*8-10H,4-7H2,1-3H3;2*(H2,2,3,4)
InChIKeyQGOCSQYAEHBSMW-UHFFFAOYSA-N
MW444.56 g/mol
LogP6.32
Rot. Bonds12

About carbonic acid;bis(3-ethyl-1-hydroperoxy-5-methylhexane)

carbonic acid;bis(3-ethyl-1-hydroperoxy-5-methylhexane) (PubChem CID 173414822) has the molecular formula C20H44O10 and a molecular weight of 444.56 g/mol. Its IUPAC name is carbonic acid;bis(3-ethyl-1-hydroperoxy-5-methylhexane).

Molecular Properties

Compound Namecarbonic acid;bis(3-ethyl-1-hydroperoxy-5-methylhexane)
PubChem CID173414822
Molecular FormulaC20H44O10
Molecular Weight444.56 g/mol
Exact Mass444.29
IUPAC Namecarbonic acid;bis(3-ethyl-1-hydroperoxy-5-methylhexane)
SMILESCCC(CCOO)CC(C)C.CCC(CCOO)CC(C)C.O=C(O)O.O=C(O)O
InChIInChI=1S/2C9H20O2.2CH2O3/c2*1-4-9(5-6-11-10)7-8(2)3;2*2-1(3)4/h2*8-10H,4-7H2,1-3H3;2*(H2,2,3,4)
InChIKeyQGOCSQYAEHBSMW-UHFFFAOYSA-N
XLogP6.32
TPSA173.98 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500444.56
LogP ≤ 56.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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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CID 23324453
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CID 19893744

Frequently Asked Questions

What is the IUPAC name of carbonic acid;bis(3-ethyl-1-hydroperoxy-5-methylhexane)?
The IUPAC name of carbonic acid;bis(3-ethyl-1-hydroperoxy-5-methylhexane) (CID 173414822) is carbonic acid;bis(3-ethyl-1-hydroperoxy-5-methylhexane).
What is the SMILES notation for carbonic acid;bis(3-ethyl-1-hydroperoxy-5-methylhexane)?
The canonical SMILES for carbonic acid;bis(3-ethyl-1-hydroperoxy-5-methylhexane) is CCC(CCOO)CC(C)C.CCC(CCOO)CC(C)C.O=C(O)O.O=C(O)O.
What is the InChIKey of carbonic acid;bis(3-ethyl-1-hydroperoxy-5-methylhexane)?
The InChIKey is QGOCSQYAEHBSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H20O2.2CH2O3/c2*1-4-9(5-6-11-10)7-8(2)3;2*2-1(3)4/h2*8-10H,4-7H2,1-3H3;2*(H2,2,3,4).
What are the key properties of carbonic acid;bis(3-ethyl-1-hydroperoxy-5-methylhexane)?
carbonic acid;bis(3-ethyl-1-hydroperoxy-5-methylhexane) has a molecular weight of 444.56 g/mol, XLogP of 6.32, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;bis(3-ethyl-1-hydroperoxy-5-methylhexane) is sourced from PubChem (CID 173414822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).