butane-1,4-diol;2-methyl-1-(2-methylprop-1-enoxy)prop-1-ene

C12H24O3 — CID 87658337

IUPACbutane-1,4-diol;2-methyl-1-(2-methylprop-1-enoxy)prop-1-ene
SMILESCC(C)=COC=C(C)C.OCCCCO
InChIInChI=1S/C8H14O.C4H10O2/c1-7(2)5-9-6-8(3)4;5-3-1-2-4-6/h5-6H,1-4H3;5-6H,1-4H2
InChIKeyOWPSZPTWXHLWMB-UHFFFAOYSA-N
MW216.32 g/mol
LogP2.60
Rot. Bonds5

About butane-1,4-diol;2-methyl-1-(2-methylprop-1-enoxy)prop-1-ene

butane-1,4-diol;2-methyl-1-(2-methylprop-1-enoxy)prop-1-ene (PubChem CID 87658337) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is butane-1,4-diol;2-methyl-1-(2-methylprop-1-enoxy)prop-1-ene.

Molecular Properties

Compound Namebutane-1,4-diol;2-methyl-1-(2-methylprop-1-enoxy)prop-1-ene
PubChem CID87658337
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Namebutane-1,4-diol;2-methyl-1-(2-methylprop-1-enoxy)prop-1-ene
SMILESCC(C)=COC=C(C)C.OCCCCO
InChIInChI=1S/C8H14O.C4H10O2/c1-7(2)5-9-6-8(3)4;5-3-1-2-4-6/h5-6H,1-4H3;5-6H,1-4H2
InChIKeyOWPSZPTWXHLWMB-UHFFFAOYSA-N
XLogP2.60
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butane-1,4-diol;2-methyl-1-(2-methylprop-1-enoxy)prop-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

Frequently Asked Questions

What is the IUPAC name of butane-1,4-diol;2-methyl-1-(2-methylprop-1-enoxy)prop-1-ene?
The IUPAC name of butane-1,4-diol;2-methyl-1-(2-methylprop-1-enoxy)prop-1-ene (CID 87658337) is butane-1,4-diol;2-methyl-1-(2-methylprop-1-enoxy)prop-1-ene.
What is the SMILES notation for butane-1,4-diol;2-methyl-1-(2-methylprop-1-enoxy)prop-1-ene?
The canonical SMILES for butane-1,4-diol;2-methyl-1-(2-methylprop-1-enoxy)prop-1-ene is CC(C)=COC=C(C)C.OCCCCO.
What is the InChIKey of butane-1,4-diol;2-methyl-1-(2-methylprop-1-enoxy)prop-1-ene?
The InChIKey is OWPSZPTWXHLWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O.C4H10O2/c1-7(2)5-9-6-8(3)4;5-3-1-2-4-6/h5-6H,1-4H3;5-6H,1-4H2.
What are the key properties of butane-1,4-diol;2-methyl-1-(2-methylprop-1-enoxy)prop-1-ene?
butane-1,4-diol;2-methyl-1-(2-methylprop-1-enoxy)prop-1-ene has a molecular weight of 216.32 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,4-diol;2-methyl-1-(2-methylprop-1-enoxy)prop-1-ene is sourced from PubChem (CID 87658337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).