1,7-bis(oxiran-2-yl)heptan-4-ol;methane

C13H28O3 — CID 160991643

IUPAC1,7-bis(oxiran-2-yl)heptan-4-ol;methane
SMILESC.C.OC(CCCC1CO1)CCCC1CO1
InChIInChI=1S/C11H20O3.2CH4/c12-9(3-1-5-10-7-13-10)4-2-6-11-8-14-11;;/h9-12H,1-8H2;2*1H4
InChIKeyTUSAGQYMGBKIFO-UHFFFAOYSA-N
MW232.36 g/mol
LogP2.76
Rot. Bonds8

About 1,7-bis(oxiran-2-yl)heptan-4-ol;methane

1,7-bis(oxiran-2-yl)heptan-4-ol;methane (PubChem CID 160991643) has the molecular formula C13H28O3 and a molecular weight of 232.36 g/mol. Its IUPAC name is 1,7-bis(oxiran-2-yl)heptan-4-ol;methane.

Molecular Properties

Compound Name1,7-bis(oxiran-2-yl)heptan-4-ol;methane
PubChem CID160991643
Molecular FormulaC13H28O3
Molecular Weight232.36 g/mol
Exact Mass232.20
IUPAC Name1,7-bis(oxiran-2-yl)heptan-4-ol;methane
SMILESC.C.OC(CCCC1CO1)CCCC1CO1
InChIInChI=1S/C11H20O3.2CH4/c12-9(3-1-5-10-7-13-10)4-2-6-11-8-14-11;;/h9-12H,1-8H2;2*1H4
InChIKeyTUSAGQYMGBKIFO-UHFFFAOYSA-N
XLogP2.76
TPSA45.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.36
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1,5-bis(oxiran-2-yl)pentan-3-ol
CID 20657102
2-[5-(oxiran-2-yl)-2-(oxiran-2-ylmethyl)pentyl]oxirane
CID 175565540
(2R)-2-[14-[(2S)-oxiran-2-yl]tetradecyl]oxirane
CID 92538674
1-[3-(oxiran-2-yl)propoxy]butan-2-ol
CID 140851911
(2R)-1-[(2R)-oxiran-2-yl]heptan-2-ol
CID 129387071
1,9-bis(1,3-dioxol-2-yl)nonan-5-ol
CID 169084555
butane-1,1-diol;2-[2-(oxiran-2-yl)ethyl]oxirane
CID 19898407
ethanol;ethylcyclopropane;hexane-1,3,6-triol;bis(methanediol);2-(oxiran-2-yl)ethanol;tetrakis(yttrium)
CID 157123319
1-(diethylamino)-6-(oxolan-2-yl)hexan-3-ol
CID 79087658
butane;hexane-1,4-diol;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 174766235
methane;methanediol;bis(2-(oxiran-2-yl)ethanol);bis(yttrium)
CID 159329704
(2R)-2-pentyloxirane
CID 11147691

Frequently Asked Questions

What is the IUPAC name of 1,7-bis(oxiran-2-yl)heptan-4-ol;methane?
The IUPAC name of 1,7-bis(oxiran-2-yl)heptan-4-ol;methane (CID 160991643) is 1,7-bis(oxiran-2-yl)heptan-4-ol;methane.
What is the SMILES notation for 1,7-bis(oxiran-2-yl)heptan-4-ol;methane?
The canonical SMILES for 1,7-bis(oxiran-2-yl)heptan-4-ol;methane is C.C.OC(CCCC1CO1)CCCC1CO1.
What is the InChIKey of 1,7-bis(oxiran-2-yl)heptan-4-ol;methane?
The InChIKey is TUSAGQYMGBKIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3.2CH4/c12-9(3-1-5-10-7-13-10)4-2-6-11-8-14-11;;/h9-12H,1-8H2;2*1H4.
What are the key properties of 1,7-bis(oxiran-2-yl)heptan-4-ol;methane?
1,7-bis(oxiran-2-yl)heptan-4-ol;methane has a molecular weight of 232.36 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-bis(oxiran-2-yl)heptan-4-ol;methane is sourced from PubChem (CID 160991643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).