1-isocyanato-4-methyl-2-pentoxypentane

C12H23NO2 — CID 174693213

IUPAC1-isocyanato-4-methyl-2-pentoxypentane
SMILESCCCCCOC(CN=C=O)CC(C)C
InChIInChI=1S/C12H23NO2/c1-4-5-6-7-15-12(8-11(2)3)9-13-10-14/h11-12H,4-9H2,1-3H3
InChIKeyCURNPFWIFLWDQU-UHFFFAOYSA-N
MW213.32 g/mol
LogP2.94
Rot. Bonds9

About 1-isocyanato-4-methyl-2-pentoxypentane

1-isocyanato-4-methyl-2-pentoxypentane (PubChem CID 174693213) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 1-isocyanato-4-methyl-2-pentoxypentane.

Molecular Properties

Compound Name1-isocyanato-4-methyl-2-pentoxypentane
PubChem CID174693213
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name1-isocyanato-4-methyl-2-pentoxypentane
SMILESCCCCCOC(CN=C=O)CC(C)C
InChIInChI=1S/C12H23NO2/c1-4-5-6-7-15-12(8-11(2)3)9-13-10-14/h11-12H,4-9H2,1-3H3
InChIKeyCURNPFWIFLWDQU-UHFFFAOYSA-N
XLogP2.94
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-isocyanato-4-methyl-2-pentoxypentane?
The IUPAC name of 1-isocyanato-4-methyl-2-pentoxypentane (CID 174693213) is 1-isocyanato-4-methyl-2-pentoxypentane.
What is the SMILES notation for 1-isocyanato-4-methyl-2-pentoxypentane?
The canonical SMILES for 1-isocyanato-4-methyl-2-pentoxypentane is CCCCCOC(CN=C=O)CC(C)C.
What is the InChIKey of 1-isocyanato-4-methyl-2-pentoxypentane?
The InChIKey is CURNPFWIFLWDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-4-5-6-7-15-12(8-11(2)3)9-13-10-14/h11-12H,4-9H2,1-3H3.
What are the key properties of 1-isocyanato-4-methyl-2-pentoxypentane?
1-isocyanato-4-methyl-2-pentoxypentane has a molecular weight of 213.32 g/mol, XLogP of 2.94, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-4-methyl-2-pentoxypentane is sourced from PubChem (CID 174693213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).