2-ethyl-1,4,7,10,13,16-hexaoxacyclooctadecane;isocyanic acid

C15H29NO7 — CID 91046910

IUPAC2-ethyl-1,4,7,10,13,16-hexaoxacyclooctadecane;isocyanic acid
SMILESCCC1COCCOCCOCCOCCOCCO1.N=C=O
InChIInChI=1S/C14H28O6.CHNO/c1-2-14-13-19-10-9-17-6-5-15-3-4-16-7-8-18-11-12-20-14;2-1-3/h14H,2-13H2,1H3;2H
InChIKeyKLVHQSKFMRBXOR-UHFFFAOYSA-N
MW335.40 g/mol
LogP0.78
Rot. Bonds1

About 2-ethyl-1,4,7,10,13,16-hexaoxacyclooctadecane;isocyanic acid

2-ethyl-1,4,7,10,13,16-hexaoxacyclooctadecane;isocyanic acid (PubChem CID 91046910) has the molecular formula C15H29NO7 and a molecular weight of 335.40 g/mol. Its IUPAC name is 2-ethyl-1,4,7,10,13,16-hexaoxacyclooctadecane;isocyanic acid.

Molecular Properties

Compound Name2-ethyl-1,4,7,10,13,16-hexaoxacyclooctadecane;isocyanic acid
PubChem CID91046910
Molecular FormulaC15H29NO7
Molecular Weight335.40 g/mol
Exact Mass335.19
IUPAC Name2-ethyl-1,4,7,10,13,16-hexaoxacyclooctadecane;isocyanic acid
SMILESCCC1COCCOCCOCCOCCOCCO1.N=C=O
InChIInChI=1S/C14H28O6.CHNO/c1-2-14-13-19-10-9-17-6-5-15-3-4-16-7-8-18-11-12-20-14;2-1-3/h14H,2-13H2,1H3;2H
InChIKeyKLVHQSKFMRBXOR-UHFFFAOYSA-N
XLogP0.78
TPSA96.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-ethyl-1,4,7,10,13,16-hexaoxacyclooctadecane;isocyanic acid 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

ethane;2-ethyl-1,4-dioxane
CID 170734415
2-(iodomethyl)-1,4,7,10,13-pentaoxacyclopentadecane
CID 11760168
N-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl)ethanamine
CID 12820576
1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethanamine
CID 5080255
2-decyl-1,4,7,10,13,16,19,22-octaoxacyclotetracosane
CID 122553688
isocyanic acid;oxirane
CID 87411148
2-(ethoxymethyl)-1,4-dioxane
CID 20725722
N-(1,4-dioxan-2-ylmethyl)ethanamine
CID 15422769
N-tert-butyl-2-(1,4,7,10,13,16-hexaoxacyclooctadec-2-yl)acetamide
CID 155141144
1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl methanesulfonate
CID 10714329
N-(1,4-dioxan-2-ylmethyl)ethanesulfonamide
CID 61063379
4-ethyl-1,3-dioxolane;methane
CID 158064342

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1,4,7,10,13,16-hexaoxacyclooctadecane;isocyanic acid?
The IUPAC name of 2-ethyl-1,4,7,10,13,16-hexaoxacyclooctadecane;isocyanic acid (CID 91046910) is 2-ethyl-1,4,7,10,13,16-hexaoxacyclooctadecane;isocyanic acid.
What is the SMILES notation for 2-ethyl-1,4,7,10,13,16-hexaoxacyclooctadecane;isocyanic acid?
The canonical SMILES for 2-ethyl-1,4,7,10,13,16-hexaoxacyclooctadecane;isocyanic acid is CCC1COCCOCCOCCOCCOCCO1.N=C=O.
What is the InChIKey of 2-ethyl-1,4,7,10,13,16-hexaoxacyclooctadecane;isocyanic acid?
The InChIKey is KLVHQSKFMRBXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O6.CHNO/c1-2-14-13-19-10-9-17-6-5-15-3-4-16-7-8-18-11-12-20-14;2-1-3/h14H,2-13H2,1H3;2H.
What are the key properties of 2-ethyl-1,4,7,10,13,16-hexaoxacyclooctadecane;isocyanic acid?
2-ethyl-1,4,7,10,13,16-hexaoxacyclooctadecane;isocyanic acid has a molecular weight of 335.40 g/mol, XLogP of 0.78, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1,4,7,10,13,16-hexaoxacyclooctadecane;isocyanic acid is sourced from PubChem (CID 91046910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).