1-butoxybutane;2-methylprop-1-ene

C12H26O — CID 174856875

IUPAC1-butoxybutane;2-methylprop-1-ene
SMILESC=C(C)C.CCCCOCCCC
InChIInChI=1S/C8H18O.C4H8/c1-3-5-7-9-8-6-4-2;1-4(2)3/h3-8H2,1-2H3;1H2,2-3H3
InChIKeyLDGOZZIKDXECJD-UHFFFAOYSA-N
MW186.34 g/mol
LogP4.19
Rot. Bonds6

About 1-butoxybutane;2-methylprop-1-ene

1-butoxybutane;2-methylprop-1-ene (PubChem CID 174856875) has the molecular formula C12H26O and a molecular weight of 186.34 g/mol. Its IUPAC name is 1-butoxybutane;2-methylprop-1-ene.

Molecular Properties

Compound Name1-butoxybutane;2-methylprop-1-ene
PubChem CID174856875
Molecular FormulaC12H26O
Molecular Weight186.34 g/mol
Exact Mass186.20
IUPAC Name1-butoxybutane;2-methylprop-1-ene
SMILESC=C(C)C.CCCCOCCCC
InChIInChI=1S/C8H18O.C4H8/c1-3-5-7-9-8-6-4-2;1-4(2)3/h3-8H2,1-2H3;1H2,2-3H3
InChIKeyLDGOZZIKDXECJD-UHFFFAOYSA-N
XLogP4.19
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.34
LogP ≤ 54.19
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'}

Analyze 1-butoxybutane;2-methylprop-1-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Isopentenyl ether
CID 22034429
Butane, 1-[(2-methyl-2-propenyl)oxy]-
CID 545778
1-(2-Methylprop-1-enoxy)butane
CID 12512191
4-Butoxy-3-methylbuta-1,2-diene
CID 13406603
2-Methyl-4-propoxybut-1-ene
CID 10749205
4-Butoxy-2-methylbut-1-ene
CID 12422923
Ethoxyethane;2-methylprop-1-ene
CID 19913928
1-Butoxybutane;prop-1-ene
CID 22988873
1-Butoxybutane;bis(prop-1-ene)
CID 22988877
Methoxyethane;2-methylprop-1-ene
CID 53937621
CID 59269543
CID 59269543
1-[(2-Methylpropan-2-yl)oxy]butane;2-methylprop-1-ene
CID 87671143

Frequently Asked Questions

What is the IUPAC name of 1-butoxybutane;2-methylprop-1-ene?
The IUPAC name of 1-butoxybutane;2-methylprop-1-ene (CID 174856875) is 1-butoxybutane;2-methylprop-1-ene.
What is the SMILES notation for 1-butoxybutane;2-methylprop-1-ene?
The canonical SMILES for 1-butoxybutane;2-methylprop-1-ene is C=C(C)C.CCCCOCCCC.
What is the InChIKey of 1-butoxybutane;2-methylprop-1-ene?
The InChIKey is LDGOZZIKDXECJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O.C4H8/c1-3-5-7-9-8-6-4-2;1-4(2)3/h3-8H2,1-2H3;1H2,2-3H3.
What are the key properties of 1-butoxybutane;2-methylprop-1-ene?
1-butoxybutane;2-methylprop-1-ene has a molecular weight of 186.34 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxybutane;2-methylprop-1-ene is sourced from PubChem (CID 174856875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).