2-[(4-methyl-1-propa-1,2-dienylcyclohexyl)oxymethyl]oxirane

C13H20O2 — CID 101456889

IUPAC2-[(4-methyl-1-propa-1,2-dienylcyclohexyl)oxymethyl]oxirane
SMILESC=C=CC1(OCC2CO2)CCC(C)CC1
InChIInChI=1S/C13H20O2/c1-3-6-13(15-10-12-9-14-12)7-4-11(2)5-8-13/h6,11-12H,1,4-5,7-10H2,2H3
InChIKeyNQQBDHKWECRZMB-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.69
Rot. Bonds4

About 2-[(4-methyl-1-propa-1,2-dienylcyclohexyl)oxymethyl]oxirane

2-[(4-methyl-1-propa-1,2-dienylcyclohexyl)oxymethyl]oxirane (PubChem CID 101456889) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 2-[(4-methyl-1-propa-1,2-dienylcyclohexyl)oxymethyl]oxirane.

Molecular Properties

Compound Name2-[(4-methyl-1-propa-1,2-dienylcyclohexyl)oxymethyl]oxirane
PubChem CID101456889
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name2-[(4-methyl-1-propa-1,2-dienylcyclohexyl)oxymethyl]oxirane
SMILESC=C=CC1(OCC2CO2)CCC(C)CC1
InChIInChI=1S/C13H20O2/c1-3-6-13(15-10-12-9-14-12)7-4-11(2)5-8-13/h6,11-12H,1,4-5,7-10H2,2H3
InChIKeyNQQBDHKWECRZMB-UHFFFAOYSA-N
XLogP2.69
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1-propa-1,2-dienylcyclohexyl)oxymethyl]oxirane?
The IUPAC name of 2-[(4-methyl-1-propa-1,2-dienylcyclohexyl)oxymethyl]oxirane (CID 101456889) is 2-[(4-methyl-1-propa-1,2-dienylcyclohexyl)oxymethyl]oxirane.
What is the SMILES notation for 2-[(4-methyl-1-propa-1,2-dienylcyclohexyl)oxymethyl]oxirane?
The canonical SMILES for 2-[(4-methyl-1-propa-1,2-dienylcyclohexyl)oxymethyl]oxirane is C=C=CC1(OCC2CO2)CCC(C)CC1.
What is the InChIKey of 2-[(4-methyl-1-propa-1,2-dienylcyclohexyl)oxymethyl]oxirane?
The InChIKey is NQQBDHKWECRZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-3-6-13(15-10-12-9-14-12)7-4-11(2)5-8-13/h6,11-12H,1,4-5,7-10H2,2H3.
What are the key properties of 2-[(4-methyl-1-propa-1,2-dienylcyclohexyl)oxymethyl]oxirane?
2-[(4-methyl-1-propa-1,2-dienylcyclohexyl)oxymethyl]oxirane has a molecular weight of 208.30 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1-propa-1,2-dienylcyclohexyl)oxymethyl]oxirane is sourced from PubChem (CID 101456889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).