3-methyl-4-propoxybut-1-ene

C8H16O — CID 58406080

IUPAC3-methyl-4-propoxybut-1-ene
SMILESC=CC(C)COCCC
InChIInChI=1S/C8H16O/c1-4-6-9-7-8(3)5-2/h5,8H,2,4,6-7H2,1,3H3
InChIKeyKZNMRVNAKYMRBZ-UHFFFAOYSA-N
MW128.21 g/mol
LogP2.24
Rot. Bonds5

About 3-methyl-4-propoxybut-1-ene

3-methyl-4-propoxybut-1-ene (PubChem CID 58406080) has the molecular formula C8H16O and a molecular weight of 128.21 g/mol. Its IUPAC name is 3-methyl-4-propoxybut-1-ene.

Molecular Properties

Compound Name3-methyl-4-propoxybut-1-ene
PubChem CID58406080
Molecular FormulaC8H16O
Molecular Weight128.21 g/mol
Exact Mass128.12
IUPAC Name3-methyl-4-propoxybut-1-ene
SMILESC=CC(C)COCCC
InChIInChI=1S/C8H16O/c1-4-6-9-7-8(3)5-2/h5,8H,2,4,6-7H2,1,3H3
InChIKeyKZNMRVNAKYMRBZ-UHFFFAOYSA-N
XLogP2.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.21
LogP ≤ 52.24
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 3-methyl-4-propoxybut-1-ene?
The IUPAC name of 3-methyl-4-propoxybut-1-ene (CID 58406080) is 3-methyl-4-propoxybut-1-ene.
What is the SMILES notation for 3-methyl-4-propoxybut-1-ene?
The canonical SMILES for 3-methyl-4-propoxybut-1-ene is C=CC(C)COCCC.
What is the InChIKey of 3-methyl-4-propoxybut-1-ene?
The InChIKey is KZNMRVNAKYMRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O/c1-4-6-9-7-8(3)5-2/h5,8H,2,4,6-7H2,1,3H3.
What are the key properties of 3-methyl-4-propoxybut-1-ene?
3-methyl-4-propoxybut-1-ene has a molecular weight of 128.21 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-propoxybut-1-ene is sourced from PubChem (CID 58406080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).