1-butan-2-yloxycyclopenta-1,2,4-triene

C9H12O — CID 163609114

IUPAC1-butan-2-yloxycyclopenta-1,2,4-triene
SMILESCCC(C)OC1=C=CC=C1
InChIInChI=1S/C9H12O/c1-3-8(2)10-9-6-4-5-7-9/h4-6,8H,3H2,1-2H3
InChIKeyHEJHLCNHKMNKPK-UHFFFAOYSA-N
MW136.19 g/mol
LogP2.41
Rot. Bonds3

About 1-butan-2-yloxycyclopenta-1,2,4-triene

1-butan-2-yloxycyclopenta-1,2,4-triene (PubChem CID 163609114) has the molecular formula C9H12O and a molecular weight of 136.19 g/mol. Its IUPAC name is 1-butan-2-yloxycyclopenta-1,2,4-triene.

Molecular Properties

Compound Name1-butan-2-yloxycyclopenta-1,2,4-triene
PubChem CID163609114
Molecular FormulaC9H12O
Molecular Weight136.19 g/mol
Exact Mass136.09
IUPAC Name1-butan-2-yloxycyclopenta-1,2,4-triene
SMILESCCC(C)OC1=C=CC=C1
InChIInChI=1S/C9H12O/c1-3-8(2)10-9-6-4-5-7-9/h4-6,8H,3H2,1-2H3
InChIKeyHEJHLCNHKMNKPK-UHFFFAOYSA-N
XLogP2.41
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.19
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yloxycyclopenta-1,2,4-triene?
The IUPAC name of 1-butan-2-yloxycyclopenta-1,2,4-triene (CID 163609114) is 1-butan-2-yloxycyclopenta-1,2,4-triene.
What is the SMILES notation for 1-butan-2-yloxycyclopenta-1,2,4-triene?
The canonical SMILES for 1-butan-2-yloxycyclopenta-1,2,4-triene is CCC(C)OC1=C=CC=C1.
What is the InChIKey of 1-butan-2-yloxycyclopenta-1,2,4-triene?
The InChIKey is HEJHLCNHKMNKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O/c1-3-8(2)10-9-6-4-5-7-9/h4-6,8H,3H2,1-2H3.
What are the key properties of 1-butan-2-yloxycyclopenta-1,2,4-triene?
1-butan-2-yloxycyclopenta-1,2,4-triene has a molecular weight of 136.19 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yloxycyclopenta-1,2,4-triene is sourced from PubChem (CID 163609114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).