bicyclo[3.1.0]hexa-1(6),2,4-triene;1-propan-2-yloxybutane

C13H20O — CID 175092585

IUPACbicyclo[3.1.0]hexa-1(6),2,4-triene;1-propan-2-yloxybutane
SMILESCCCCOC(C)C.c1cc2cc-2c1
InChIInChI=1S/C7H16O.C6H4/c1-4-5-6-8-7(2)3;1-2-5-4-6(5)3-1/h7H,4-6H2,1-3H3;1-4H
InChIKeyPGPIXZWRFMOEEL-UHFFFAOYSA-N
MW192.30 g/mol
LogP3.88
Rot. Bonds4

About bicyclo[3.1.0]hexa-1(6),2,4-triene;1-propan-2-yloxybutane

bicyclo[3.1.0]hexa-1(6),2,4-triene;1-propan-2-yloxybutane (PubChem CID 175092585) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is bicyclo[3.1.0]hexa-1(6),2,4-triene;1-propan-2-yloxybutane.

Molecular Properties

Compound Namebicyclo[3.1.0]hexa-1(6),2,4-triene;1-propan-2-yloxybutane
PubChem CID175092585
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Namebicyclo[3.1.0]hexa-1(6),2,4-triene;1-propan-2-yloxybutane
SMILESCCCCOC(C)C.c1cc2cc-2c1
InChIInChI=1S/C7H16O.C6H4/c1-4-5-6-8-7(2)3;1-2-5-4-6(5)3-1/h7H,4-6H2,1-3H3;1-4H
InChIKeyPGPIXZWRFMOEEL-UHFFFAOYSA-N
XLogP3.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;1-propan-2-yloxybutane?
The IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;1-propan-2-yloxybutane (CID 175092585) is bicyclo[3.1.0]hexa-1(6),2,4-triene;1-propan-2-yloxybutane.
What is the SMILES notation for bicyclo[3.1.0]hexa-1(6),2,4-triene;1-propan-2-yloxybutane?
The canonical SMILES for bicyclo[3.1.0]hexa-1(6),2,4-triene;1-propan-2-yloxybutane is CCCCOC(C)C.c1cc2cc-2c1.
What is the InChIKey of bicyclo[3.1.0]hexa-1(6),2,4-triene;1-propan-2-yloxybutane?
The InChIKey is PGPIXZWRFMOEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O.C6H4/c1-4-5-6-8-7(2)3;1-2-5-4-6(5)3-1/h7H,4-6H2,1-3H3;1-4H.
What are the key properties of bicyclo[3.1.0]hexa-1(6),2,4-triene;1-propan-2-yloxybutane?
bicyclo[3.1.0]hexa-1(6),2,4-triene;1-propan-2-yloxybutane has a molecular weight of 192.30 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[3.1.0]hexa-1(6),2,4-triene;1-propan-2-yloxybutane is sourced from PubChem (CID 175092585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).