1-ethoxybuta-1,3-dien-2-yl N,N-diethylcarbamate

C11H19NO3 — CID 54130471

IUPAC1-ethoxybuta-1,3-dien-2-yl N,N-diethylcarbamate
SMILESC=CC(=COCC)OC(=O)N(CC)CC
InChIInChI=1S/C11H19NO3/c1-5-10(9-14-8-4)15-11(13)12(6-2)7-3/h5,9H,1,6-8H2,2-4H3
InChIKeyNTZFWUGXNPRBET-UHFFFAOYSA-N
MW213.28 g/mol
LogP2.53
Rot. Bonds6

About 1-ethoxybuta-1,3-dien-2-yl N,N-diethylcarbamate

1-ethoxybuta-1,3-dien-2-yl N,N-diethylcarbamate (PubChem CID 54130471) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 1-ethoxybuta-1,3-dien-2-yl N,N-diethylcarbamate.

Molecular Properties

Compound Name1-ethoxybuta-1,3-dien-2-yl N,N-diethylcarbamate
PubChem CID54130471
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name1-ethoxybuta-1,3-dien-2-yl N,N-diethylcarbamate
SMILESC=CC(=COCC)OC(=O)N(CC)CC
InChIInChI=1S/C11H19NO3/c1-5-10(9-14-8-4)15-11(13)12(6-2)7-3/h5,9H,1,6-8H2,2-4H3
InChIKeyNTZFWUGXNPRBET-UHFFFAOYSA-N
XLogP2.53
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethoxybuta-1,3-dien-2-yl N,N-diethylcarbamate?
The IUPAC name of 1-ethoxybuta-1,3-dien-2-yl N,N-diethylcarbamate (CID 54130471) is 1-ethoxybuta-1,3-dien-2-yl N,N-diethylcarbamate.
What is the SMILES notation for 1-ethoxybuta-1,3-dien-2-yl N,N-diethylcarbamate?
The canonical SMILES for 1-ethoxybuta-1,3-dien-2-yl N,N-diethylcarbamate is C=CC(=COCC)OC(=O)N(CC)CC.
What is the InChIKey of 1-ethoxybuta-1,3-dien-2-yl N,N-diethylcarbamate?
The InChIKey is NTZFWUGXNPRBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-5-10(9-14-8-4)15-11(13)12(6-2)7-3/h5,9H,1,6-8H2,2-4H3.
What are the key properties of 1-ethoxybuta-1,3-dien-2-yl N,N-diethylcarbamate?
1-ethoxybuta-1,3-dien-2-yl N,N-diethylcarbamate has a molecular weight of 213.28 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxybuta-1,3-dien-2-yl N,N-diethylcarbamate is sourced from PubChem (CID 54130471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).