acetaldehyde;acetylene;tert-butyl N,N-diethylcarbamate

C13H25NO3 — CID 143752017

IUPACacetaldehyde;acetylene;tert-butyl N,N-diethylcarbamate
SMILESC#C.CC=O.CCN(CC)C(=O)OC(C)(C)C
InChIInChI=1S/C9H19NO2.C2H4O.C2H2/c1-6-10(7-2)8(11)12-9(3,4)5;1-2-3;1-2/h6-7H2,1-5H3;2H,1H3;1-2H
InChIKeyIXGHDMOTLZKSMF-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.72
Rot. Bonds2

About acetaldehyde;acetylene;tert-butyl N,N-diethylcarbamate

acetaldehyde;acetylene;tert-butyl N,N-diethylcarbamate (PubChem CID 143752017) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is acetaldehyde;acetylene;tert-butyl N,N-diethylcarbamate.

Molecular Properties

Compound Nameacetaldehyde;acetylene;tert-butyl N,N-diethylcarbamate
PubChem CID143752017
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Nameacetaldehyde;acetylene;tert-butyl N,N-diethylcarbamate
SMILESC#C.CC=O.CCN(CC)C(=O)OC(C)(C)C
InChIInChI=1S/C9H19NO2.C2H4O.C2H2/c1-6-10(7-2)8(11)12-9(3,4)5;1-2-3;1-2/h6-7H2,1-5H3;2H,1H3;1-2H
InChIKeyIXGHDMOTLZKSMF-UHFFFAOYSA-N
XLogP2.72
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(aminomethyl)-N-ethylcarbamate
CID 130382766
tert-butyl N-ethyl-N-[2-(methylamino)ethyl]carbamate
CID 89069873
tert-butyl N-ethyl-N-(2-formamidoethyl)carbamate
CID 177330267
tert-butyl N-[2-(diethylamino)ethyl]-N-ethylcarbamate
CID 176669886
tert-butyl N-ethyl-N-(2-methylbutyl)carbamate
CID 79470192
tert-butyl N-ethyl-N-(3-methylbutyl)carbamate;prop-1-ene
CID 143879621
tert-butyl N-ethyl-N-(2-fluoropropyl)carbamate
CID 123629374
tert-butyl N-ethyl-N-(3-oxopentyl)carbamate
CID 122518879
tert-butyl N-(2-bromoprop-2-enyl)-N-ethylcarbamate
CID 88586315
tert-butyl N-ethyl-N-(4-hydroxybutyl)carbamate
CID 87693866
tert-butyl N-[3-(diethylamino)propyl]-N-ethylcarbamate
CID 102998322
tert-butyl N-ethyl-N-(2-methyl-1-oxopropan-2-yl)carbamate
CID 86714540

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;acetylene;tert-butyl N,N-diethylcarbamate?
The IUPAC name of acetaldehyde;acetylene;tert-butyl N,N-diethylcarbamate (CID 143752017) is acetaldehyde;acetylene;tert-butyl N,N-diethylcarbamate.
What is the SMILES notation for acetaldehyde;acetylene;tert-butyl N,N-diethylcarbamate?
The canonical SMILES for acetaldehyde;acetylene;tert-butyl N,N-diethylcarbamate is C#C.CC=O.CCN(CC)C(=O)OC(C)(C)C.
What is the InChIKey of acetaldehyde;acetylene;tert-butyl N,N-diethylcarbamate?
The InChIKey is IXGHDMOTLZKSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2.C2H4O.C2H2/c1-6-10(7-2)8(11)12-9(3,4)5;1-2-3;1-2/h6-7H2,1-5H3;2H,1H3;1-2H.
What are the key properties of acetaldehyde;acetylene;tert-butyl N,N-diethylcarbamate?
acetaldehyde;acetylene;tert-butyl N,N-diethylcarbamate has a molecular weight of 243.35 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;acetylene;tert-butyl N,N-diethylcarbamate is sourced from PubChem (CID 143752017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).