octa-1,3,5-trien-3-yl N,N-diethylcarbamate;hydrochloride

C13H22ClNO2 — CID 160709108

IUPACocta-1,3,5-trien-3-yl N,N-diethylcarbamate;hydrochloride
SMILESC=CC(=CC=CCC)OC(=O)N(CC)CC.Cl
InChIInChI=1S/C13H21NO2.ClH/c1-5-9-10-11-12(6-2)16-13(15)14(7-3)8-4;/h6,9-11H,2,5,7-8H2,1,3-4H3;1H
InChIKeyRRPQQUUTPNOYLP-UHFFFAOYSA-N
MW259.78 g/mol
LogP3.92
Rot. Bonds6

About octa-1,3,5-trien-3-yl N,N-diethylcarbamate;hydrochloride

octa-1,3,5-trien-3-yl N,N-diethylcarbamate;hydrochloride (PubChem CID 160709108) has the molecular formula C13H22ClNO2 and a molecular weight of 259.78 g/mol. Its IUPAC name is octa-1,3,5-trien-3-yl N,N-diethylcarbamate;hydrochloride.

Molecular Properties

Compound Nameocta-1,3,5-trien-3-yl N,N-diethylcarbamate;hydrochloride
PubChem CID160709108
Molecular FormulaC13H22ClNO2
Molecular Weight259.78 g/mol
Exact Mass259.13
IUPAC Nameocta-1,3,5-trien-3-yl N,N-diethylcarbamate;hydrochloride
SMILESC=CC(=CC=CCC)OC(=O)N(CC)CC.Cl
InChIInChI=1S/C13H21NO2.ClH/c1-5-9-10-11-12(6-2)16-13(15)14(7-3)8-4;/h6,9-11H,2,5,7-8H2,1,3-4H3;1H
InChIKeyRRPQQUUTPNOYLP-UHFFFAOYSA-N
XLogP3.92
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.78
LogP ≤ 53.92
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'}

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Related Compounds

chlorozinc(1+);phenyl N,N-diethylcarbamate
CID 138976463
[(3Z)-6-methylhepta-1,3-dien-3-yl] N,N-di(propan-2-yl)carbamate
CID 15727156
[(3Z)-penta-1,3-dien-3-yl] N,N-di(propan-2-yl)carbamate
CID 15727158
[(3E)-penta-1,3-dien-3-yl] N,N-di(propan-2-yl)carbamate
CID 15727159
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
3-ethyl-5-[(1Z,3Z)-3-ethylpenta-1,3-dienyl]-4-methyl-1,3-oxazol-2-one
CID 143588735
[(3E,5Z)-hepta-1,3,5-trien-4-yl] N-ethyl-N-methylcarbamate
CID 143885710
octa-1,3,5-trien-3-yl N,N-diethylcarbamate
CID 153791642
Octa-1,3,5-trien-3-yl morpholine-4-carboxylate;hydrochloride
CID 160491531
[(3E)-5-methylidenehepta-1,3-dien-3-yl] N-ethyl-N-methylcarbamate
CID 168180885
[(3E)-7-azidohepta-1,3-dien-3-yl] N,N-di(propan-2-yl)carbamate
CID 14701666

Frequently Asked Questions

What is the IUPAC name of octa-1,3,5-trien-3-yl N,N-diethylcarbamate;hydrochloride?
The IUPAC name of octa-1,3,5-trien-3-yl N,N-diethylcarbamate;hydrochloride (CID 160709108) is octa-1,3,5-trien-3-yl N,N-diethylcarbamate;hydrochloride.
What is the SMILES notation for octa-1,3,5-trien-3-yl N,N-diethylcarbamate;hydrochloride?
The canonical SMILES for octa-1,3,5-trien-3-yl N,N-diethylcarbamate;hydrochloride is C=CC(=CC=CCC)OC(=O)N(CC)CC.Cl.
What is the InChIKey of octa-1,3,5-trien-3-yl N,N-diethylcarbamate;hydrochloride?
The InChIKey is RRPQQUUTPNOYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2.ClH/c1-5-9-10-11-12(6-2)16-13(15)14(7-3)8-4;/h6,9-11H,2,5,7-8H2,1,3-4H3;1H.
What are the key properties of octa-1,3,5-trien-3-yl N,N-diethylcarbamate;hydrochloride?
octa-1,3,5-trien-3-yl N,N-diethylcarbamate;hydrochloride has a molecular weight of 259.78 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octa-1,3,5-trien-3-yl N,N-diethylcarbamate;hydrochloride is sourced from PubChem (CID 160709108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).