isocyanic acid;4-(triethoxymethyl)dodecane

C20H41NO4 — CID 172765955

IUPACisocyanic acid;4-(triethoxymethyl)dodecane
SMILESCCCCCCCCC(CCC)C(OCC)(OCC)OCC.N=C=O
InChIInChI=1S/C19H40O3.CHNO/c1-6-11-12-13-14-15-17-18(16-7-2)19(20-8-3,21-9-4)22-10-5;2-1-3/h18H,6-17H2,1-5H3;2H
InChIKeyMHUWIWFJCFIQHI-UHFFFAOYSA-N
MW359.55 g/mol
LogP5.82
Rot. Bonds16

About isocyanic acid;4-(triethoxymethyl)dodecane

isocyanic acid;4-(triethoxymethyl)dodecane (PubChem CID 172765955) has the molecular formula C20H41NO4 and a molecular weight of 359.55 g/mol. Its IUPAC name is isocyanic acid;4-(triethoxymethyl)dodecane.

Molecular Properties

Compound Nameisocyanic acid;4-(triethoxymethyl)dodecane
PubChem CID172765955
Molecular FormulaC20H41NO4
Molecular Weight359.55 g/mol
Exact Mass359.30
IUPAC Nameisocyanic acid;4-(triethoxymethyl)dodecane
SMILESCCCCCCCCC(CCC)C(OCC)(OCC)OCC.N=C=O
InChIInChI=1S/C19H40O3.CHNO/c1-6-11-12-13-14-15-17-18(16-7-2)19(20-8-3,21-9-4)22-10-5;2-1-3/h18H,6-17H2,1-5H3;2H
InChIKeyMHUWIWFJCFIQHI-UHFFFAOYSA-N
XLogP5.82
TPSA68.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.55
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

(4R)-1-chloro-4-(triethoxymethyl)dodecane
CID 150029732
7-(triethoxymethyl)pentadecan-1-amine
CID 150888831
1,1-difluoro-4-(triethoxymethyl)dodecane
CID 150523131
1,1,1,2-tetramethoxydecane;4-(triethoxymethyl)dodecane
CID 159659931
1-propoxy-4-(triethoxymethyl)dodecane
CID 151853083
1-ethylperoxy-4-(triethoxymethyl)dodecane
CID 151956548
(4R)-N-ethyl-4-(triethoxymethyl)dodecan-1-amine
CID 150711202
11-(triethoxymethyl)nonadec-1-ene
CID 150184812
4,4-diethoxy-5-propyltridecane
CID 152734568
4-(trimethoxymethyl)dodecane;hydrochloride
CID 172790816
5-(butoxy-ethoxy-methoxymethyl)tridecane
CID 150034596
2-[5-(triethoxymethyl)tridecyl]oxirane
CID 152723885

Frequently Asked Questions

What is the IUPAC name of isocyanic acid;4-(triethoxymethyl)dodecane?
The IUPAC name of isocyanic acid;4-(triethoxymethyl)dodecane (CID 172765955) is isocyanic acid;4-(triethoxymethyl)dodecane.
What is the SMILES notation for isocyanic acid;4-(triethoxymethyl)dodecane?
The canonical SMILES for isocyanic acid;4-(triethoxymethyl)dodecane is CCCCCCCCC(CCC)C(OCC)(OCC)OCC.N=C=O.
What is the InChIKey of isocyanic acid;4-(triethoxymethyl)dodecane?
The InChIKey is MHUWIWFJCFIQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40O3.CHNO/c1-6-11-12-13-14-15-17-18(16-7-2)19(20-8-3,21-9-4)22-10-5;2-1-3/h18H,6-17H2,1-5H3;2H.
What are the key properties of isocyanic acid;4-(triethoxymethyl)dodecane?
isocyanic acid;4-(triethoxymethyl)dodecane has a molecular weight of 359.55 g/mol, XLogP of 5.82, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;4-(triethoxymethyl)dodecane is sourced from PubChem (CID 172765955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).