2-isocyano-1,3-dipropoxy-2-(propoxymethyl)propane

C14H27NO3 — CID 87449452

IUPAC2-isocyano-1,3-dipropoxy-2-(propoxymethyl)propane
SMILES[C-]#[N+]C(COCCC)(COCCC)COCCC
InChIInChI=1S/C14H27NO3/c1-5-8-16-11-14(15-4,12-17-9-6-2)13-18-10-7-3/h5-13H2,1-3H3
InChIKeyMYDDEATZBNPZJZ-UHFFFAOYSA-N
MW257.37 g/mol
LogP2.92
Rot. Bonds12

About 2-isocyano-1,3-dipropoxy-2-(propoxymethyl)propane

2-isocyano-1,3-dipropoxy-2-(propoxymethyl)propane (PubChem CID 87449452) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is 2-isocyano-1,3-dipropoxy-2-(propoxymethyl)propane.

Molecular Properties

Compound Name2-isocyano-1,3-dipropoxy-2-(propoxymethyl)propane
PubChem CID87449452
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Name2-isocyano-1,3-dipropoxy-2-(propoxymethyl)propane
SMILES[C-]#[N+]C(COCCC)(COCCC)COCCC
InChIInChI=1S/C14H27NO3/c1-5-8-16-11-14(15-4,12-17-9-6-2)13-18-10-7-3/h5-13H2,1-3H3
InChIKeyMYDDEATZBNPZJZ-UHFFFAOYSA-N
XLogP2.92
TPSA32.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-3-(propoxymethyl)pentane
CID 21035931
ethane;propane;1-propoxypropane
CID 143757970
2,2-dichloro-1-propoxypropane
CID 91753628
2,2-dibromo-1-propoxypropane
CID 87234864
1-propoxy-3-(3-propoxypropoxy)propane
CID 90943526
1-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propane-2,2-diol
CID 57214605
2,2-dimethoxy-1-propoxypropane
CID 56997351
1-(2,2,2-triethoxyethoxy)propane
CID 10751414
lanthanum;tris(2-methyl-1-propoxypropan-2-ol)
CID 87836481
3-(propoxymethyl)pentan-3-ol
CID 79567363
1,1,1,3,3,3-hexafluoro-2-methyl-2-(propoxymethyl)propane
CID 20802182
1-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propane
CID 88861501

Frequently Asked Questions

What is the IUPAC name of 2-isocyano-1,3-dipropoxy-2-(propoxymethyl)propane?
The IUPAC name of 2-isocyano-1,3-dipropoxy-2-(propoxymethyl)propane (CID 87449452) is 2-isocyano-1,3-dipropoxy-2-(propoxymethyl)propane.
What is the SMILES notation for 2-isocyano-1,3-dipropoxy-2-(propoxymethyl)propane?
The canonical SMILES for 2-isocyano-1,3-dipropoxy-2-(propoxymethyl)propane is [C-]#[N+]C(COCCC)(COCCC)COCCC.
What is the InChIKey of 2-isocyano-1,3-dipropoxy-2-(propoxymethyl)propane?
The InChIKey is MYDDEATZBNPZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3/c1-5-8-16-11-14(15-4,12-17-9-6-2)13-18-10-7-3/h5-13H2,1-3H3.
What are the key properties of 2-isocyano-1,3-dipropoxy-2-(propoxymethyl)propane?
2-isocyano-1,3-dipropoxy-2-(propoxymethyl)propane has a molecular weight of 257.37 g/mol, XLogP of 2.92, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyano-1,3-dipropoxy-2-(propoxymethyl)propane is sourced from PubChem (CID 87449452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).