1,3-diethoxy-2-(ethoxymethyl)-2-isocyanopropane

C11H21NO3 — CID 87449116

IUPAC1,3-diethoxy-2-(ethoxymethyl)-2-isocyanopropane
SMILES[C-]#[N+]C(COCC)(COCC)COCC
InChIInChI=1S/C11H21NO3/c1-5-13-8-11(12-4,9-14-6-2)10-15-7-3/h5-10H2,1-3H3
InChIKeyJZMKPPJKYCQCTO-UHFFFAOYSA-N
MW215.29 g/mol
LogP1.75
Rot. Bonds9

About 1,3-diethoxy-2-(ethoxymethyl)-2-isocyanopropane

1,3-diethoxy-2-(ethoxymethyl)-2-isocyanopropane (PubChem CID 87449116) has the molecular formula C11H21NO3 and a molecular weight of 215.29 g/mol. Its IUPAC name is 1,3-diethoxy-2-(ethoxymethyl)-2-isocyanopropane.

Molecular Properties

Compound Name1,3-diethoxy-2-(ethoxymethyl)-2-isocyanopropane
PubChem CID87449116
Molecular FormulaC11H21NO3
Molecular Weight215.29 g/mol
Exact Mass215.15
IUPAC Name1,3-diethoxy-2-(ethoxymethyl)-2-isocyanopropane
SMILES[C-]#[N+]C(COCC)(COCC)COCC
InChIInChI=1S/C11H21NO3/c1-5-13-8-11(12-4,9-14-6-2)10-15-7-3/h5-10H2,1-3H3
InChIKeyJZMKPPJKYCQCTO-UHFFFAOYSA-N
XLogP1.75
TPSA32.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.29
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-isocyano-1,3-dipropoxy-2-(propoxymethyl)propane
CID 87449452
2-isocyano-1,3-bis[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]propane
CID 87449679
ethane;1-ethoxy-2,2-dimethylpropane
CID 155734553
ethoxyethane
CID 18694919
ethoxyethane
CID 19002445
1,3-diethoxy-2,2-bis(ethoxymethyl)propane;tetrakis(N,N-dimethylmethanamine);tetrahydroiodide
CID 173321778
3-ethoxy-2,2-dimethylpropan-1-ol
CID 12698285
magnesium;2-chloro-1-ethoxy-2-methylpropane;hydride
CID 173086358
ethoxyethane;sulfane
CID 90240371
ethoxyethane;sulfane
CID 87243372
ethoxyethane;pentahydrate
CID 141041283
disodium;ethoxyethane
CID 23107014

Frequently Asked Questions

What is the IUPAC name of 1,3-diethoxy-2-(ethoxymethyl)-2-isocyanopropane?
The IUPAC name of 1,3-diethoxy-2-(ethoxymethyl)-2-isocyanopropane (CID 87449116) is 1,3-diethoxy-2-(ethoxymethyl)-2-isocyanopropane.
What is the SMILES notation for 1,3-diethoxy-2-(ethoxymethyl)-2-isocyanopropane?
The canonical SMILES for 1,3-diethoxy-2-(ethoxymethyl)-2-isocyanopropane is [C-]#[N+]C(COCC)(COCC)COCC.
What is the InChIKey of 1,3-diethoxy-2-(ethoxymethyl)-2-isocyanopropane?
The InChIKey is JZMKPPJKYCQCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3/c1-5-13-8-11(12-4,9-14-6-2)10-15-7-3/h5-10H2,1-3H3.
What are the key properties of 1,3-diethoxy-2-(ethoxymethyl)-2-isocyanopropane?
1,3-diethoxy-2-(ethoxymethyl)-2-isocyanopropane has a molecular weight of 215.29 g/mol, XLogP of 1.75, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethoxy-2-(ethoxymethyl)-2-isocyanopropane is sourced from PubChem (CID 87449116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).