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

C12H21NO2 — CID 21034840

IUPACethyl N-methyl-N-[(4E)-4-methylhepta-4,6-dien-3-yl]carbamate
SMILESC=C/C=C(\C)C(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+
InChIKeyGFJVOTRMEMXVPQ-MDZDMXLPSA-N
MW211.30 g/mol
LogP2.99
Rot. Bonds5

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

ethyl N-methyl-N-[(4E)-4-methylhepta-4,6-dien-3-yl]carbamate (PubChem CID 21034840) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is ethyl N-methyl-N-[(4E)-4-methylhepta-4,6-dien-3-yl]carbamate.

Molecular Properties

Compound Nameethyl N-methyl-N-[(4E)-4-methylhepta-4,6-dien-3-yl]carbamate
PubChem CID21034840
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Nameethyl N-methyl-N-[(4E)-4-methylhepta-4,6-dien-3-yl]carbamate
SMILESC=C/C=C(\C)C(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+
InChIKeyGFJVOTRMEMXVPQ-MDZDMXLPSA-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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-methyl-N-[(4E)-4-methylhepta-4,6-dien-3-yl]carbamate?
The IUPAC name of ethyl N-methyl-N-[(4E)-4-methylhepta-4,6-dien-3-yl]carbamate (CID 21034840) is ethyl N-methyl-N-[(4E)-4-methylhepta-4,6-dien-3-yl]carbamate.
What is the SMILES notation for ethyl N-methyl-N-[(4E)-4-methylhepta-4,6-dien-3-yl]carbamate?
The canonical SMILES for ethyl N-methyl-N-[(4E)-4-methylhepta-4,6-dien-3-yl]carbamate is C=C/C=C(\C)C(CC)N(C)C(=O)OCC.
What is the InChIKey of ethyl N-methyl-N-[(4E)-4-methylhepta-4,6-dien-3-yl]carbamate?
The InChIKey is GFJVOTRMEMXVPQ-MDZDMXLPSA-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+.
What are the key properties of ethyl N-methyl-N-[(4E)-4-methylhepta-4,6-dien-3-yl]carbamate?
ethyl N-methyl-N-[(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-[(4E)-4-methylhepta-4,6-dien-3-yl]carbamate is sourced from PubChem (CID 21034840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).