2-propyloxirane;2,6,6-trimethylcyclohex-3-en-1-ol

C14H26O2 — CID 88708724

IUPAC2-propyloxirane;2,6,6-trimethylcyclohex-3-en-1-ol
SMILESCC1C=CCC(C)(C)C1O.CCCC1CO1
InChIInChI=1S/C9H16O.C5H10O/c1-7-5-4-6-9(2,3)8(7)10;1-2-3-5-4-6-5/h4-5,7-8,10H,6H2,1-3H3;5H,2-4H2,1H3
InChIKeyXEHOCLAFXVNVSU-UHFFFAOYSA-N
MW226.36 g/mol
LogP3.15
Rot. Bonds2

About 2-propyloxirane;2,6,6-trimethylcyclohex-3-en-1-ol

2-propyloxirane;2,6,6-trimethylcyclohex-3-en-1-ol (PubChem CID 88708724) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is 2-propyloxirane;2,6,6-trimethylcyclohex-3-en-1-ol.

Molecular Properties

Compound Name2-propyloxirane;2,6,6-trimethylcyclohex-3-en-1-ol
PubChem CID88708724
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name2-propyloxirane;2,6,6-trimethylcyclohex-3-en-1-ol
SMILESCC1C=CCC(C)(C)C1O.CCCC1CO1
InChIInChI=1S/C9H16O.C5H10O/c1-7-5-4-6-9(2,3)8(7)10;1-2-3-5-4-6-5/h4-5,7-8,10H,6H2,1-3H3;5H,2-4H2,1H3
InChIKeyXEHOCLAFXVNVSU-UHFFFAOYSA-N
XLogP3.15
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-propyloxirane;2,6,6-trimethylcyclohex-3-en-1-ol?
The IUPAC name of 2-propyloxirane;2,6,6-trimethylcyclohex-3-en-1-ol (CID 88708724) is 2-propyloxirane;2,6,6-trimethylcyclohex-3-en-1-ol.
What is the SMILES notation for 2-propyloxirane;2,6,6-trimethylcyclohex-3-en-1-ol?
The canonical SMILES for 2-propyloxirane;2,6,6-trimethylcyclohex-3-en-1-ol is CC1C=CCC(C)(C)C1O.CCCC1CO1.
What is the InChIKey of 2-propyloxirane;2,6,6-trimethylcyclohex-3-en-1-ol?
The InChIKey is XEHOCLAFXVNVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O.C5H10O/c1-7-5-4-6-9(2,3)8(7)10;1-2-3-5-4-6-5/h4-5,7-8,10H,6H2,1-3H3;5H,2-4H2,1H3.
What are the key properties of 2-propyloxirane;2,6,6-trimethylcyclohex-3-en-1-ol?
2-propyloxirane;2,6,6-trimethylcyclohex-3-en-1-ol has a molecular weight of 226.36 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyloxirane;2,6,6-trimethylcyclohex-3-en-1-ol is sourced from PubChem (CID 88708724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).