2-[(2-methoxycyclohexa-1,3-dien-1-yl)methyl]oxirane

C10H14O2 — CID 143183936

IUPAC2-[(2-methoxycyclohexa-1,3-dien-1-yl)methyl]oxirane
SMILESCOC1=C(CC2CO2)CCC=C1
InChIInChI=1S/C10H14O2/c1-11-10-5-3-2-4-8(10)6-9-7-12-9/h3,5,9H,2,4,6-7H2,1H3
InChIKeyNUKIALYZCQFIDW-UHFFFAOYSA-N
MW166.22 g/mol
LogP2.03
Rot. Bonds3

About 2-[(2-methoxycyclohexa-1,3-dien-1-yl)methyl]oxirane

2-[(2-methoxycyclohexa-1,3-dien-1-yl)methyl]oxirane (PubChem CID 143183936) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 2-[(2-methoxycyclohexa-1,3-dien-1-yl)methyl]oxirane.

Molecular Properties

Compound Name2-[(2-methoxycyclohexa-1,3-dien-1-yl)methyl]oxirane
PubChem CID143183936
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name2-[(2-methoxycyclohexa-1,3-dien-1-yl)methyl]oxirane
SMILESCOC1=C(CC2CO2)CCC=C1
InChIInChI=1S/C10H14O2/c1-11-10-5-3-2-4-8(10)6-9-7-12-9/h3,5,9H,2,4,6-7H2,1H3
InChIKeyNUKIALYZCQFIDW-UHFFFAOYSA-N
XLogP2.03
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.03
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-[(2-methoxycyclohexa-1,3-dien-1-yl)methyl]oxirane?
The IUPAC name of 2-[(2-methoxycyclohexa-1,3-dien-1-yl)methyl]oxirane (CID 143183936) is 2-[(2-methoxycyclohexa-1,3-dien-1-yl)methyl]oxirane.
What is the SMILES notation for 2-[(2-methoxycyclohexa-1,3-dien-1-yl)methyl]oxirane?
The canonical SMILES for 2-[(2-methoxycyclohexa-1,3-dien-1-yl)methyl]oxirane is COC1=C(CC2CO2)CCC=C1.
What is the InChIKey of 2-[(2-methoxycyclohexa-1,3-dien-1-yl)methyl]oxirane?
The InChIKey is NUKIALYZCQFIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-11-10-5-3-2-4-8(10)6-9-7-12-9/h3,5,9H,2,4,6-7H2,1H3.
What are the key properties of 2-[(2-methoxycyclohexa-1,3-dien-1-yl)methyl]oxirane?
2-[(2-methoxycyclohexa-1,3-dien-1-yl)methyl]oxirane has a molecular weight of 166.22 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxycyclohexa-1,3-dien-1-yl)methyl]oxirane is sourced from PubChem (CID 143183936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).