1-hydroperoxy-4,6-dimethylheptane

C9H20O2 — CID 23324453

IUPAC1-hydroperoxy-4,6-dimethylheptane
SMILESCC(C)CC(C)CCCOO
InChIInChI=1S/C9H20O2/c1-8(2)7-9(3)5-4-6-11-10/h8-10H,4-7H2,1-3H3
InChIKeyAATIHMSCZANTLT-UHFFFAOYSA-N
MW160.26 g/mol
LogP2.94
Rot. Bonds6

About 1-hydroperoxy-4,6-dimethylheptane

1-hydroperoxy-4,6-dimethylheptane (PubChem CID 23324453) has the molecular formula C9H20O2 and a molecular weight of 160.26 g/mol. Its IUPAC name is 1-hydroperoxy-4,6-dimethylheptane.

Molecular Properties

Compound Name1-hydroperoxy-4,6-dimethylheptane
PubChem CID23324453
Molecular FormulaC9H20O2
Molecular Weight160.26 g/mol
Exact Mass160.15
IUPAC Name1-hydroperoxy-4,6-dimethylheptane
SMILESCC(C)CC(C)CCCOO
InChIInChI=1S/C9H20O2/c1-8(2)7-9(3)5-4-6-11-10/h8-10H,4-7H2,1-3H3
InChIKeyAATIHMSCZANTLT-UHFFFAOYSA-N
XLogP2.94
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.26
LogP ≤ 52.94
H-Bond Donors ≤ 51
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

1-hydroperoxy-4,6-dimethylnonane
CID 23324423
1-hydroperoxy-6-methylheptane
CID 87470675
7,9-dimethyldecan-3-ol
CID 156689495
2,4-dimethyltetradecane
CID 53423723
3,5-dimethyl-1-propan-2-yloxyhexane
CID 155609202
4-hydroperoxy-1-(4-hydroperoxy-2-methylbutoxy)-2-methylbutane
CID 88736696
2,4-dimethyloctane;ethene
CID 156719555
(4S)-2,4-dimethylicosane
CID 134952934
2,4,10,15,19,23-hexamethyltetracosane
CID 71327414
4,6-dimethylheptane-1-sulfonic acid
CID 90030626
bis(6,8-dimethylnonan-2-yloxy)-dimethylsilane
CID 139776926
acetic acid;1-hydroperoxy-10-methylundecane
CID 175978430

Frequently Asked Questions

What is the IUPAC name of 1-hydroperoxy-4,6-dimethylheptane?
The IUPAC name of 1-hydroperoxy-4,6-dimethylheptane (CID 23324453) is 1-hydroperoxy-4,6-dimethylheptane.
What is the SMILES notation for 1-hydroperoxy-4,6-dimethylheptane?
The canonical SMILES for 1-hydroperoxy-4,6-dimethylheptane is CC(C)CC(C)CCCOO.
What is the InChIKey of 1-hydroperoxy-4,6-dimethylheptane?
The InChIKey is AATIHMSCZANTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O2/c1-8(2)7-9(3)5-4-6-11-10/h8-10H,4-7H2,1-3H3.
What are the key properties of 1-hydroperoxy-4,6-dimethylheptane?
1-hydroperoxy-4,6-dimethylheptane has a molecular weight of 160.26 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroperoxy-4,6-dimethylheptane is sourced from PubChem (CID 23324453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).