ethyl N-methyl-N-[(1E)-3-methylhexa-1,5-dienyl]carbamate

C11H19NO2 — CID 10797991

IUPACethyl N-methyl-N-[(1E)-3-methylhexa-1,5-dienyl]carbamate
SMILESC=CCC(C)/C=C/N(C)C(=O)OCC
InChIInChI=1S/C11H19NO2/c1-5-7-10(3)8-9-12(4)11(13)14-6-2/h5,8-10H,1,6-7H2,2-4H3/b9-8+
InChIKeyCVHJABHHTWWBNJ-CMDGGOBGSA-N
MW197.28 g/mol
LogP2.80
Rot. Bonds5

About ethyl N-methyl-N-[(1E)-3-methylhexa-1,5-dienyl]carbamate

ethyl N-methyl-N-[(1E)-3-methylhexa-1,5-dienyl]carbamate (PubChem CID 10797991) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is ethyl N-methyl-N-[(1E)-3-methylhexa-1,5-dienyl]carbamate.

Molecular Properties

Compound Nameethyl N-methyl-N-[(1E)-3-methylhexa-1,5-dienyl]carbamate
PubChem CID10797991
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Nameethyl N-methyl-N-[(1E)-3-methylhexa-1,5-dienyl]carbamate
SMILESC=CCC(C)/C=C/N(C)C(=O)OCC
InChIInChI=1S/C11H19NO2/c1-5-7-10(3)8-9-12(4)11(13)14-6-2/h5,8-10H,1,6-7H2,2-4H3/b9-8+
InChIKeyCVHJABHHTWWBNJ-CMDGGOBGSA-N
XLogP2.80
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl N-methyl-N-[(1E)-3-methylhexa-1,5-dienyl]carbamate 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

1(4H)-pyridinecarboxylic acid, ethyl ester
CID 643367
ethyl 4-(1-ethoxycarbonyl-4H-pyridin-4-yl)-4H-pyridine-1-carboxylate
CID 318268
Ethyl 4,4-dimethylpyridine-1-carboxylate
CID 12391526
methyl 4-methyl-4H-pyridine-1-carboxylate
CID 12220932
ethyl 4-(1-methoxy-1-oxopropan-2-yl)-4H-pyridine-1-carboxylate
CID 13122726
methyl 4-butyl-1(4H)-pyridinecarboxylate
CID 12853361
methyl 4-ethyl-4H-pyridine-1-carboxylate
CID 12853362
methyl 4-prop-2-enyl-4H-pyridine-1-carboxylate
CID 13382555
Ethyl 6-azaspiro[2.5]octa-4,7-diene-6-carboxylate
CID 12530992
Ethyl 4,5-dihydroazepine-1-carboxylate
CID 12792622
ethyl 4-pentyl-4H-pyridine-1-carboxylate
CID 13418206
propyl 4H-pyridine-1-carboxylate
CID 17998218

Frequently Asked Questions

What is the IUPAC name of ethyl N-methyl-N-[(1E)-3-methylhexa-1,5-dienyl]carbamate?
The IUPAC name of ethyl N-methyl-N-[(1E)-3-methylhexa-1,5-dienyl]carbamate (CID 10797991) is ethyl N-methyl-N-[(1E)-3-methylhexa-1,5-dienyl]carbamate.
What is the SMILES notation for ethyl N-methyl-N-[(1E)-3-methylhexa-1,5-dienyl]carbamate?
The canonical SMILES for ethyl N-methyl-N-[(1E)-3-methylhexa-1,5-dienyl]carbamate is C=CCC(C)/C=C/N(C)C(=O)OCC.
What is the InChIKey of ethyl N-methyl-N-[(1E)-3-methylhexa-1,5-dienyl]carbamate?
The InChIKey is CVHJABHHTWWBNJ-CMDGGOBGSA-N. The full InChI is InChI=1S/C11H19NO2/c1-5-7-10(3)8-9-12(4)11(13)14-6-2/h5,8-10H,1,6-7H2,2-4H3/b9-8+.
What are the key properties of ethyl N-methyl-N-[(1E)-3-methylhexa-1,5-dienyl]carbamate?
ethyl N-methyl-N-[(1E)-3-methylhexa-1,5-dienyl]carbamate has a molecular weight of 197.28 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-methyl-N-[(1E)-3-methylhexa-1,5-dienyl]carbamate is sourced from PubChem (CID 10797991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).