1,6-diisocyanato-5,6-dimethylheptane;ethyl carbamate

C14H25N3O4 — CID 160652250

IUPAC1,6-diisocyanato-5,6-dimethylheptane;ethyl carbamate
SMILESCC(CCCCN=C=O)C(C)(C)N=C=O.CCOC(N)=O
InChIInChI=1S/C11H18N2O2.C3H7NO2/c1-10(11(2,3)13-9-15)6-4-5-7-12-8-14;1-2-6-3(4)5/h10H,4-7H2,1-3H3;2H2,1H3,(H2,4,5)
InChIKeyRKOPRXMOOHDZFV-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.34
Rot. Bonds8

About 1,6-diisocyanato-5,6-dimethylheptane;ethyl carbamate

1,6-diisocyanato-5,6-dimethylheptane;ethyl carbamate (PubChem CID 160652250) has the molecular formula C14H25N3O4 and a molecular weight of 299.37 g/mol. Its IUPAC name is 1,6-diisocyanato-5,6-dimethylheptane;ethyl carbamate.

Molecular Properties

Compound Name1,6-diisocyanato-5,6-dimethylheptane;ethyl carbamate
PubChem CID160652250
Molecular FormulaC14H25N3O4
Molecular Weight299.37 g/mol
Exact Mass299.18
IUPAC Name1,6-diisocyanato-5,6-dimethylheptane;ethyl carbamate
SMILESCC(CCCCN=C=O)C(C)(C)N=C=O.CCOC(N)=O
InChIInChI=1S/C11H18N2O2.C3H7NO2/c1-10(11(2,3)13-9-15)6-4-5-7-12-8-14;1-2-6-3(4)5/h10H,4-7H2,1-3H3;2H2,1H3,(H2,4,5)
InChIKeyRKOPRXMOOHDZFV-UHFFFAOYSA-N
XLogP2.34
TPSA111.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of 1,6-diisocyanato-5,6-dimethylheptane;ethyl carbamate?
The IUPAC name of 1,6-diisocyanato-5,6-dimethylheptane;ethyl carbamate (CID 160652250) is 1,6-diisocyanato-5,6-dimethylheptane;ethyl carbamate.
What is the SMILES notation for 1,6-diisocyanato-5,6-dimethylheptane;ethyl carbamate?
The canonical SMILES for 1,6-diisocyanato-5,6-dimethylheptane;ethyl carbamate is CC(CCCCN=C=O)C(C)(C)N=C=O.CCOC(N)=O.
What is the InChIKey of 1,6-diisocyanato-5,6-dimethylheptane;ethyl carbamate?
The InChIKey is RKOPRXMOOHDZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2.C3H7NO2/c1-10(11(2,3)13-9-15)6-4-5-7-12-8-14;1-2-6-3(4)5/h10H,4-7H2,1-3H3;2H2,1H3,(H2,4,5).
What are the key properties of 1,6-diisocyanato-5,6-dimethylheptane;ethyl carbamate?
1,6-diisocyanato-5,6-dimethylheptane;ethyl carbamate has a molecular weight of 299.37 g/mol, XLogP of 2.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-diisocyanato-5,6-dimethylheptane;ethyl carbamate is sourced from PubChem (CID 160652250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).