butane-1,4-diol;isocyanic acid;1-propoxypropane

C12H26N2O5 — CID 174836225

IUPACbutane-1,4-diol;isocyanic acid;1-propoxypropane
SMILESCCCOCCC.N=C=O.N=C=O.OCCCCO
InChIInChI=1S/C6H14O.C4H10O2.2CHNO/c1-3-5-7-6-4-2;5-3-1-2-4-6;2*2-1-3/h3-6H2,1-2H3;5-6H,1-4H2;2*2H
InChIKeyXIXXVLBUVWPUOG-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.38
Rot. Bonds7

About butane-1,4-diol;isocyanic acid;1-propoxypropane

butane-1,4-diol;isocyanic acid;1-propoxypropane (PubChem CID 174836225) has the molecular formula C12H26N2O5 and a molecular weight of 278.35 g/mol. Its IUPAC name is butane-1,4-diol;isocyanic acid;1-propoxypropane.

Molecular Properties

Compound Namebutane-1,4-diol;isocyanic acid;1-propoxypropane
PubChem CID174836225
Molecular FormulaC12H26N2O5
Molecular Weight278.35 g/mol
Exact Mass278.18
IUPAC Namebutane-1,4-diol;isocyanic acid;1-propoxypropane
SMILESCCCOCCC.N=C=O.N=C=O.OCCCCO
InChIInChI=1S/C6H14O.C4H10O2.2CHNO/c1-3-5-7-6-4-2;5-3-1-2-4-6;2*2-1-3/h3-6H2,1-2H3;5-6H,1-4H2;2*2H
InChIKeyXIXXVLBUVWPUOG-UHFFFAOYSA-N
XLogP1.38
TPSA131.53 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze butane-1,4-diol;isocyanic acid;1-propoxypropane 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

3-[3-(3-propoxypropoxy)propoxy]propan-1-ol
CID 4249185
isocyanic acid;octane-1,8-diol
CID 172819685
isocyanic acid;propan-1-ol
CID 87862786
isocyanic acid;propan-1-ol
CID 172714127
4-hydroxybutyl acetate;1-propoxypropane
CID 87513978
ethane-1,2-diol;methane;1-propoxypropane
CID 19065615
4-[4-(4-pentoxybutoxy)butoxy]butan-1-ol
CID 87472391
bis(propan-1-ol);bis(2-propoxyethanol)
CID 157411921
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 20613004
9-nonoxynonan-1-ol
CID 57318642
acetic acid;ethane-1,2-diol;1-propoxypropane
CID 87173369
1-butoxybutane;hexadecan-1-ol;octadecan-1-ol
CID 174405744

Frequently Asked Questions

What is the IUPAC name of butane-1,4-diol;isocyanic acid;1-propoxypropane?
The IUPAC name of butane-1,4-diol;isocyanic acid;1-propoxypropane (CID 174836225) is butane-1,4-diol;isocyanic acid;1-propoxypropane.
What is the SMILES notation for butane-1,4-diol;isocyanic acid;1-propoxypropane?
The canonical SMILES for butane-1,4-diol;isocyanic acid;1-propoxypropane is CCCOCCC.N=C=O.N=C=O.OCCCCO.
What is the InChIKey of butane-1,4-diol;isocyanic acid;1-propoxypropane?
The InChIKey is XIXXVLBUVWPUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O.C4H10O2.2CHNO/c1-3-5-7-6-4-2;5-3-1-2-4-6;2*2-1-3/h3-6H2,1-2H3;5-6H,1-4H2;2*2H.
What are the key properties of butane-1,4-diol;isocyanic acid;1-propoxypropane?
butane-1,4-diol;isocyanic acid;1-propoxypropane has a molecular weight of 278.35 g/mol, XLogP of 1.38, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,4-diol;isocyanic acid;1-propoxypropane is sourced from PubChem (CID 174836225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).