7-ethyl-1-isocyanato-11-(isocyanatomethyl)tridecane

C18H32N2O2 — CID 150454558

IUPAC7-ethyl-1-isocyanato-11-(isocyanatomethyl)tridecane
SMILESCCC(CCCCCCN=C=O)CCCC(CC)CN=C=O
InChIInChI=1S/C18H32N2O2/c1-3-17(10-7-5-6-8-13-19-15-21)11-9-12-18(4-2)14-20-16-22/h17-18H,3-14H2,1-2H3
InChIKeyHOMVTHSSOOGREF-UHFFFAOYSA-N
MW308.47 g/mol
LogP4.83
Rot. Bonds15

About 7-ethyl-1-isocyanato-11-(isocyanatomethyl)tridecane

7-ethyl-1-isocyanato-11-(isocyanatomethyl)tridecane (PubChem CID 150454558) has the molecular formula C18H32N2O2 and a molecular weight of 308.47 g/mol. Its IUPAC name is 7-ethyl-1-isocyanato-11-(isocyanatomethyl)tridecane.

Molecular Properties

Compound Name7-ethyl-1-isocyanato-11-(isocyanatomethyl)tridecane
PubChem CID150454558
Molecular FormulaC18H32N2O2
Molecular Weight308.47 g/mol
Exact Mass308.25
IUPAC Name7-ethyl-1-isocyanato-11-(isocyanatomethyl)tridecane
SMILESCCC(CCCCCCN=C=O)CCCC(CC)CN=C=O
InChIInChI=1S/C18H32N2O2/c1-3-17(10-7-5-6-8-13-19-15-21)11-9-12-18(4-2)14-20-16-22/h17-18H,3-14H2,1-2H3
InChIKeyHOMVTHSSOOGREF-UHFFFAOYSA-N
XLogP4.83
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

1,8-diisocyanato-4-(isocyanatomethyl)octane;1-isocyanatononane
CID 18694582
1-isocyanato-4-(isocyanatomethyl)heptane
CID 141070671
3-ethyl-1,5-diisocyanatopentane
CID 18990756
1-isocyanato-2-(isocyanatomethyl)heptane
CID 159176194
1-isocyanato-23-methyltetracosane
CID 140840712
10-ethyl-1,20-diisocyanato-11-propylicosane
CID 57192790
1,10-diisocyanatodecane;1,12-diisocyanatododecane
CID 126503786
1,15-diisocyanatopentadecane
CID 14454785
1,6-diisocyanatohexane;1,5-diisocyanatopentane
CID 23110384
2,3-difluoro-1,8-diisocyanatooctane
CID 89251387
1-isocyanatodotriacontane
CID 87857577
(7S)-1,7-diisocyanatoundecane
CID 89383286

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-1-isocyanato-11-(isocyanatomethyl)tridecane?
The IUPAC name of 7-ethyl-1-isocyanato-11-(isocyanatomethyl)tridecane (CID 150454558) is 7-ethyl-1-isocyanato-11-(isocyanatomethyl)tridecane.
What is the SMILES notation for 7-ethyl-1-isocyanato-11-(isocyanatomethyl)tridecane?
The canonical SMILES for 7-ethyl-1-isocyanato-11-(isocyanatomethyl)tridecane is CCC(CCCCCCN=C=O)CCCC(CC)CN=C=O.
What is the InChIKey of 7-ethyl-1-isocyanato-11-(isocyanatomethyl)tridecane?
The InChIKey is HOMVTHSSOOGREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O2/c1-3-17(10-7-5-6-8-13-19-15-21)11-9-12-18(4-2)14-20-16-22/h17-18H,3-14H2,1-2H3.
What are the key properties of 7-ethyl-1-isocyanato-11-(isocyanatomethyl)tridecane?
7-ethyl-1-isocyanato-11-(isocyanatomethyl)tridecane has a molecular weight of 308.47 g/mol, XLogP of 4.83, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-1-isocyanato-11-(isocyanatomethyl)tridecane is sourced from PubChem (CID 150454558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).