1-butoxy-3-methylbut-2-ene

C9H18O — CID 551194

IUPAC1-butoxy-3-methylbut-2-ene
SMILESCCCCOCC=C(C)C
InChIInChI=1S/C9H18O/c1-4-5-7-10-8-6-9(2)3/h6H,4-5,7-8H2,1-3H3
InChIKeyPXNBCMDNVNGHRM-UHFFFAOYSA-N
MW142.24 g/mol
LogP2.77
Rot. Bonds5

About 1-butoxy-3-methylbut-2-ene

1-butoxy-3-methylbut-2-ene (PubChem CID 551194) has the molecular formula C9H18O and a molecular weight of 142.24 g/mol. Its IUPAC name is 1-butoxy-3-methylbut-2-ene.

Molecular Properties

Compound Name1-butoxy-3-methylbut-2-ene
PubChem CID551194
Molecular FormulaC9H18O
Molecular Weight142.24 g/mol
Exact Mass142.14
IUPAC Name1-butoxy-3-methylbut-2-ene
SMILESCCCCOCC=C(C)C
InChIInChI=1S/C9H18O/c1-4-5-7-10-8-6-9(2)3/h6H,4-5,7-8H2,1-3H3
InChIKeyPXNBCMDNVNGHRM-UHFFFAOYSA-N
XLogP2.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.24
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butoxy-3-methylbut-2-ene?
The IUPAC name of 1-butoxy-3-methylbut-2-ene (CID 551194) is 1-butoxy-3-methylbut-2-ene.
What is the SMILES notation for 1-butoxy-3-methylbut-2-ene?
The canonical SMILES for 1-butoxy-3-methylbut-2-ene is CCCCOCC=C(C)C.
What is the InChIKey of 1-butoxy-3-methylbut-2-ene?
The InChIKey is PXNBCMDNVNGHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O/c1-4-5-7-10-8-6-9(2)3/h6H,4-5,7-8H2,1-3H3.
What are the key properties of 1-butoxy-3-methylbut-2-ene?
1-butoxy-3-methylbut-2-ene has a molecular weight of 142.24 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-3-methylbut-2-ene is sourced from PubChem (CID 551194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).