2,4,6-trimethylhepta-2,4,6-trien-3-yl N,N-dimethylcarbamate

C13H21NO2 — CID 123912105

IUPAC2,4,6-trimethylhepta-2,4,6-trien-3-yl N,N-dimethylcarbamate
SMILESC=C(C)C=C(C)C(OC(=O)N(C)C)=C(C)C
InChIInChI=1S/C13H21NO2/c1-9(2)8-11(5)12(10(3)4)16-13(15)14(6)7/h8H,1H2,2-7H3
InChIKeyKLHVVFFHQDJXQW-UHFFFAOYSA-N
MW223.32 g/mol
LogP3.50
Rot. Bonds3

About 2,4,6-trimethylhepta-2,4,6-trien-3-yl N,N-dimethylcarbamate

2,4,6-trimethylhepta-2,4,6-trien-3-yl N,N-dimethylcarbamate (PubChem CID 123912105) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 2,4,6-trimethylhepta-2,4,6-trien-3-yl N,N-dimethylcarbamate.

Molecular Properties

Compound Name2,4,6-trimethylhepta-2,4,6-trien-3-yl N,N-dimethylcarbamate
PubChem CID123912105
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name2,4,6-trimethylhepta-2,4,6-trien-3-yl N,N-dimethylcarbamate
SMILESC=C(C)C=C(C)C(OC(=O)N(C)C)=C(C)C
InChIInChI=1S/C13H21NO2/c1-9(2)8-11(5)12(10(3)4)16-13(15)14(6)7/h8H,1H2,2-7H3
InChIKeyKLHVVFFHQDJXQW-UHFFFAOYSA-N
XLogP3.50
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,4,6-trimethylhepta-2,4,6-trien-3-yl N,N-dimethylcarbamate 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

4-methylpent-3-en-2-yl N,N-dimethylcarbamate
CID 316908
(2,4,6-trimethylcyclohexa-1,5-dien-1-yl) N,N-dimethylcarbamate
CID 123523557
octa-1,3,5-trien-3-yl N,N-dimethylcarbamate;hydrochloride
CID 142698175
octa-1,3,5-trien-3-yl N,N-dimethylcarbamate
CID 142698176
5-[(1Z,3Z)-3-ethylhexa-1,3-dienyl]-3-methyl-1,3-oxazol-2-one
CID 143344210
3-methyl-5,6-bis[(Z)-prop-1-enyl]-4H-1,3-oxazin-2-one
CID 143839049
ethene;[(3E)-5-ethenyl-6-methylhepta-1,3,5-trien-4-yl] N-methylcarbamate
CID 144769843
octa-1,3,5-trien-3-yl N,N-diethylcarbamate
CID 153791642
[(3E)-5-methylidenehepta-1,3-dien-3-yl] N-ethyl-N-methylcarbamate
CID 168180885
[(4Z)-2-methylhepta-2,4-dien-4-yl] N,N-di(propan-2-yl)carbamate
CID 23631608
[(3E)-5-ethenyl-6-methylhepta-1,3,5-trien-4-yl] N-methylcarbamate
CID 144769844

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trimethylhepta-2,4,6-trien-3-yl N,N-dimethylcarbamate?
The IUPAC name of 2,4,6-trimethylhepta-2,4,6-trien-3-yl N,N-dimethylcarbamate (CID 123912105) is 2,4,6-trimethylhepta-2,4,6-trien-3-yl N,N-dimethylcarbamate.
What is the SMILES notation for 2,4,6-trimethylhepta-2,4,6-trien-3-yl N,N-dimethylcarbamate?
The canonical SMILES for 2,4,6-trimethylhepta-2,4,6-trien-3-yl N,N-dimethylcarbamate is C=C(C)C=C(C)C(OC(=O)N(C)C)=C(C)C.
What is the InChIKey of 2,4,6-trimethylhepta-2,4,6-trien-3-yl N,N-dimethylcarbamate?
The InChIKey is KLHVVFFHQDJXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-9(2)8-11(5)12(10(3)4)16-13(15)14(6)7/h8H,1H2,2-7H3.
What are the key properties of 2,4,6-trimethylhepta-2,4,6-trien-3-yl N,N-dimethylcarbamate?
2,4,6-trimethylhepta-2,4,6-trien-3-yl N,N-dimethylcarbamate has a molecular weight of 223.32 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trimethylhepta-2,4,6-trien-3-yl N,N-dimethylcarbamate is sourced from PubChem (CID 123912105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).