1-(2,3,3-trimethylbutan-2-ylperoxy)heptan-1-ol

C14H30O3 — CID 139970440

IUPAC1-(2,3,3-trimethylbutan-2-ylperoxy)heptan-1-ol
SMILESCCCCCCC(O)OOC(C)(C)C(C)(C)C
InChIInChI=1S/C14H30O3/c1-7-8-9-10-11-12(15)16-17-14(5,6)13(2,3)4/h12,15H,7-11H2,1-6H3
InChIKeyNQKMAWHXYIRUGP-UHFFFAOYSA-N
MW246.39 g/mol
LogP4.05
Rot. Bonds8

About 1-(2,3,3-trimethylbutan-2-ylperoxy)heptan-1-ol

1-(2,3,3-trimethylbutan-2-ylperoxy)heptan-1-ol (PubChem CID 139970440) has the molecular formula C14H30O3 and a molecular weight of 246.39 g/mol. Its IUPAC name is 1-(2,3,3-trimethylbutan-2-ylperoxy)heptan-1-ol.

Molecular Properties

Compound Name1-(2,3,3-trimethylbutan-2-ylperoxy)heptan-1-ol
PubChem CID139970440
Molecular FormulaC14H30O3
Molecular Weight246.39 g/mol
Exact Mass246.22
IUPAC Name1-(2,3,3-trimethylbutan-2-ylperoxy)heptan-1-ol
SMILESCCCCCCC(O)OOC(C)(C)C(C)(C)C
InChIInChI=1S/C14H30O3/c1-7-8-9-10-11-12(15)16-17-14(5,6)13(2,3)4/h12,15H,7-11H2,1-6H3
InChIKeyNQKMAWHXYIRUGP-UHFFFAOYSA-N
XLogP4.05
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.39
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-methoxyhenicosan-1-ol
CID 138403001
1-methoxydodecan-1-ol
CID 19981343
1-methoxytetradecan-1-ol
CID 19981330
9-tert-butylhenicosane
CID 150708915
(1R)-3-tert-butyl-1-dimethylsilyloxytetradecan-1-ol
CID 149431725
1-(2-methylbutan-2-ylperoxy)butan-1-ol
CID 141073486
2,2-dimethylhexadecane-3,4-diol
CID 103457111
1-[(2-methylpropan-2-yl)oxy]nonan-2-ol
CID 105084981
docosan-2-ol
CID 14151025
6-tert-butylundecane
CID 90714582
(2S)-octadecan-2-ol
CID 25022019
octadecane-8,11-diol
CID 101412726

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,3-trimethylbutan-2-ylperoxy)heptan-1-ol?
The IUPAC name of 1-(2,3,3-trimethylbutan-2-ylperoxy)heptan-1-ol (CID 139970440) is 1-(2,3,3-trimethylbutan-2-ylperoxy)heptan-1-ol.
What is the SMILES notation for 1-(2,3,3-trimethylbutan-2-ylperoxy)heptan-1-ol?
The canonical SMILES for 1-(2,3,3-trimethylbutan-2-ylperoxy)heptan-1-ol is CCCCCCC(O)OOC(C)(C)C(C)(C)C.
What is the InChIKey of 1-(2,3,3-trimethylbutan-2-ylperoxy)heptan-1-ol?
The InChIKey is NQKMAWHXYIRUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O3/c1-7-8-9-10-11-12(15)16-17-14(5,6)13(2,3)4/h12,15H,7-11H2,1-6H3.
What are the key properties of 1-(2,3,3-trimethylbutan-2-ylperoxy)heptan-1-ol?
1-(2,3,3-trimethylbutan-2-ylperoxy)heptan-1-ol has a molecular weight of 246.39 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,3-trimethylbutan-2-ylperoxy)heptan-1-ol is sourced from PubChem (CID 139970440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).