cyclohexene;hexane-1,1-diol;2-(oxiran-2-ylmethoxymethyl)oxirane

C18H34O5 — CID 174899382

IUPACcyclohexene;hexane-1,1-diol;2-(oxiran-2-ylmethoxymethyl)oxirane
SMILESC(OCC1CO1)C1CO1.C1=CCCCC1.CCCCCC(O)O
InChIInChI=1S/C6H10O3.C6H14O2.C6H10/c1(5-3-8-5)7-2-6-4-9-6;1-2-3-4-5-6(7)8;1-2-4-6-5-3-1/h5-6H,1-4H2;6-8H,2-5H2,1H3;1-2H,3-6H2
InChIKeyZABJOIYQWAKMQS-UHFFFAOYSA-N
MW330.46 g/mol
LogP2.79
Rot. Bonds8

About cyclohexene;hexane-1,1-diol;2-(oxiran-2-ylmethoxymethyl)oxirane

cyclohexene;hexane-1,1-diol;2-(oxiran-2-ylmethoxymethyl)oxirane (PubChem CID 174899382) has the molecular formula C18H34O5 and a molecular weight of 330.46 g/mol. Its IUPAC name is cyclohexene;hexane-1,1-diol;2-(oxiran-2-ylmethoxymethyl)oxirane.

Molecular Properties

Compound Namecyclohexene;hexane-1,1-diol;2-(oxiran-2-ylmethoxymethyl)oxirane
PubChem CID174899382
Molecular FormulaC18H34O5
Molecular Weight330.46 g/mol
Exact Mass330.24
IUPAC Namecyclohexene;hexane-1,1-diol;2-(oxiran-2-ylmethoxymethyl)oxirane
SMILESC(OCC1CO1)C1CO1.C1=CCCCC1.CCCCCC(O)O
InChIInChI=1S/C6H10O3.C6H14O2.C6H10/c1(5-3-8-5)7-2-6-4-9-6;1-2-3-4-5-6(7)8;1-2-4-6-5-3-1/h5-6H,1-4H2;6-8H,2-5H2,1H3;1-2H,3-6H2
InChIKeyZABJOIYQWAKMQS-UHFFFAOYSA-N
XLogP2.79
TPSA74.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-(oxiran-2-ylmethoxymethyl)oxirane;tetradecane
CID 87058991
2-[2-(oxiran-2-ylmethoxymethyl)heptoxymethyl]oxirane
CID 87215006
hexane;hexane-1,6-diol;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 174849924
2-(octadecoxymethyl)oxirane;bis(propane-1,2,3-triol)
CID 19926009
2-(pentoxymethyl)oxirane
CID 160890113
2-butyloxirane;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 130365137
2-(oxiran-2-ylmethoxymethyl)oxirane;propan-1-ol
CID 22222974
ethanol;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 87071861
butane;hexane-1,4-diol;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 174766235
2-[4-(tribromomethyl)dodecoxymethyl]oxirane
CID 150705909
(2S)-2-(octoxymethyl)oxirane
CID 87274801
2-(octoxymethyl)oxirane;2-(tetradecoxymethyl)oxirane
CID 174518537

Frequently Asked Questions

What is the IUPAC name of cyclohexene;hexane-1,1-diol;2-(oxiran-2-ylmethoxymethyl)oxirane?
The IUPAC name of cyclohexene;hexane-1,1-diol;2-(oxiran-2-ylmethoxymethyl)oxirane (CID 174899382) is cyclohexene;hexane-1,1-diol;2-(oxiran-2-ylmethoxymethyl)oxirane.
What is the SMILES notation for cyclohexene;hexane-1,1-diol;2-(oxiran-2-ylmethoxymethyl)oxirane?
The canonical SMILES for cyclohexene;hexane-1,1-diol;2-(oxiran-2-ylmethoxymethyl)oxirane is C(OCC1CO1)C1CO1.C1=CCCCC1.CCCCCC(O)O.
What is the InChIKey of cyclohexene;hexane-1,1-diol;2-(oxiran-2-ylmethoxymethyl)oxirane?
The InChIKey is ZABJOIYQWAKMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3.C6H14O2.C6H10/c1(5-3-8-5)7-2-6-4-9-6;1-2-3-4-5-6(7)8;1-2-4-6-5-3-1/h5-6H,1-4H2;6-8H,2-5H2,1H3;1-2H,3-6H2.
What are the key properties of cyclohexene;hexane-1,1-diol;2-(oxiran-2-ylmethoxymethyl)oxirane?
cyclohexene;hexane-1,1-diol;2-(oxiran-2-ylmethoxymethyl)oxirane has a molecular weight of 330.46 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexene;hexane-1,1-diol;2-(oxiran-2-ylmethoxymethyl)oxirane is sourced from PubChem (CID 174899382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).