ethyl N-methyl-N-[(3R,4E)-4-methylhepta-4,6-dien-3-yl]carbamate

C12H21NO2 — CID 58597076

IUPACethyl N-methyl-N-[(3R,4E)-4-methylhepta-4,6-dien-3-yl]carbamate
SMILESC=C/C=C(\C)[C@@H](CC)N(C)C(=O)OCC
InChIInChI=1S/C12H21NO2/c1-6-9-10(4)11(7-2)13(5)12(14)15-8-3/h6,9,11H,1,7-8H2,2-5H3/b10-9+/t11-/m1/s1
InChIKeyGFJVOTRMEMXVPQ-PBQZMEPESA-N
MW211.30 g/mol
LogP2.99
Rot. Bonds5

About ethyl N-methyl-N-[(3R,4E)-4-methylhepta-4,6-dien-3-yl]carbamate

ethyl N-methyl-N-[(3R,4E)-4-methylhepta-4,6-dien-3-yl]carbamate (PubChem CID 58597076) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is ethyl N-methyl-N-[(3R,4E)-4-methylhepta-4,6-dien-3-yl]carbamate.

Molecular Properties

Compound Nameethyl N-methyl-N-[(3R,4E)-4-methylhepta-4,6-dien-3-yl]carbamate
PubChem CID58597076
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Nameethyl N-methyl-N-[(3R,4E)-4-methylhepta-4,6-dien-3-yl]carbamate
SMILESC=C/C=C(\C)[C@@H](CC)N(C)C(=O)OCC
InChIInChI=1S/C12H21NO2/c1-6-9-10(4)11(7-2)13(5)12(14)15-8-3/h6,9,11H,1,7-8H2,2-5H3/b10-9+/t11-/m1/s1
InChIKeyGFJVOTRMEMXVPQ-PBQZMEPESA-N
XLogP2.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl N-methyl-N-[(3R,4E)-4-methylhepta-4,6-dien-3-yl]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

methyl 3-methyl-2-prop-2-enyl-2H-pyridine-1-carboxylate
CID 13382558
ethyl 2-prop-2-enyl-2H-pyridine-1-carboxylate
CID 354976
methyl 5-methyl-2-prop-2-enyl-2H-pyridine-1-carboxylate
CID 13382559
ethyl 6-tert-butyl-2-ethyl-2H-pyridine-1-carboxylate
CID 135075389
ethyl 5-[(E)-but-2-en-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 10608482
ethyl 5-[(Z)-but-2-en-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 21607825
tert-butyl N-(cyclohexa-1,5-dien-1-ylmethyl)-N-methylcarbamate
CID 10775467
ethyl 2-ethyl-2H-pyridine-1-carboxylate
CID 12955681
ethyl 2,4-dimethyl-2H-pyridine-1-carboxylate
CID 13415533
ethyl N-methyl-N-[(4E)-4-methylhepta-4,6-dien-3-yl]carbamate
CID 21034840
ethyl N-[(4E)-4-methylhepta-4,6-dien-3-yl]carbamate
CID 21034841
ethyl N-[(3R,4E)-4-methylhepta-4,6-dien-3-yl]carbamate
CID 58597067

Frequently Asked Questions

What is the IUPAC name of ethyl N-methyl-N-[(3R,4E)-4-methylhepta-4,6-dien-3-yl]carbamate?
The IUPAC name of ethyl N-methyl-N-[(3R,4E)-4-methylhepta-4,6-dien-3-yl]carbamate (CID 58597076) is ethyl N-methyl-N-[(3R,4E)-4-methylhepta-4,6-dien-3-yl]carbamate.
What is the SMILES notation for ethyl N-methyl-N-[(3R,4E)-4-methylhepta-4,6-dien-3-yl]carbamate?
The canonical SMILES for ethyl N-methyl-N-[(3R,4E)-4-methylhepta-4,6-dien-3-yl]carbamate is C=C/C=C(\C)[C@@H](CC)N(C)C(=O)OCC.
What is the InChIKey of ethyl N-methyl-N-[(3R,4E)-4-methylhepta-4,6-dien-3-yl]carbamate?
The InChIKey is GFJVOTRMEMXVPQ-PBQZMEPESA-N. The full InChI is InChI=1S/C12H21NO2/c1-6-9-10(4)11(7-2)13(5)12(14)15-8-3/h6,9,11H,1,7-8H2,2-5H3/b10-9+/t11-/m1/s1.
What are the key properties of ethyl N-methyl-N-[(3R,4E)-4-methylhepta-4,6-dien-3-yl]carbamate?
ethyl N-methyl-N-[(3R,4E)-4-methylhepta-4,6-dien-3-yl]carbamate has a molecular weight of 211.30 g/mol, XLogP of 2.99, 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-[(3R,4E)-4-methylhepta-4,6-dien-3-yl]carbamate is sourced from PubChem (CID 58597076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).