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

C11H18ClNO2 — CID 142698175

IUPACocta-1,3,5-trien-3-yl N,N-dimethylcarbamate;hydrochloride
SMILESC=CC(=CC=CCC)OC(=O)N(C)C.Cl
InChIInChI=1S/C11H17NO2.ClH/c1-5-7-8-9-10(6-2)14-11(13)12(3)4;/h6-9H,2,5H2,1,3-4H3;1H
InChIKeyRLOYJAKGBDGLBS-UHFFFAOYSA-N
MW231.72 g/mol
LogP3.14
Rot. Bonds4

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

octa-1,3,5-trien-3-yl N,N-dimethylcarbamate;hydrochloride (PubChem CID 142698175) has the molecular formula C11H18ClNO2 and a molecular weight of 231.72 g/mol. Its IUPAC name is octa-1,3,5-trien-3-yl N,N-dimethylcarbamate;hydrochloride.

Molecular Properties

Compound Nameocta-1,3,5-trien-3-yl N,N-dimethylcarbamate;hydrochloride
PubChem CID142698175
Molecular FormulaC11H18ClNO2
Molecular Weight231.72 g/mol
Exact Mass231.10
IUPAC Nameocta-1,3,5-trien-3-yl N,N-dimethylcarbamate;hydrochloride
SMILESC=CC(=CC=CCC)OC(=O)N(C)C.Cl
InChIInChI=1S/C11H17NO2.ClH/c1-5-7-8-9-10(6-2)14-11(13)12(3)4;/h6-9H,2,5H2,1,3-4H3;1H
InChIKeyRLOYJAKGBDGLBS-UHFFFAOYSA-N
XLogP3.14
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.72
LogP ≤ 53.14
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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Frequently Asked Questions

What is the IUPAC name of octa-1,3,5-trien-3-yl N,N-dimethylcarbamate;hydrochloride?
The IUPAC name of octa-1,3,5-trien-3-yl N,N-dimethylcarbamate;hydrochloride (CID 142698175) is octa-1,3,5-trien-3-yl N,N-dimethylcarbamate;hydrochloride.
What is the SMILES notation for octa-1,3,5-trien-3-yl N,N-dimethylcarbamate;hydrochloride?
The canonical SMILES for octa-1,3,5-trien-3-yl N,N-dimethylcarbamate;hydrochloride is C=CC(=CC=CCC)OC(=O)N(C)C.Cl.
What is the InChIKey of octa-1,3,5-trien-3-yl N,N-dimethylcarbamate;hydrochloride?
The InChIKey is RLOYJAKGBDGLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2.ClH/c1-5-7-8-9-10(6-2)14-11(13)12(3)4;/h6-9H,2,5H2,1,3-4H3;1H.
What are the key properties of octa-1,3,5-trien-3-yl N,N-dimethylcarbamate;hydrochloride?
octa-1,3,5-trien-3-yl N,N-dimethylcarbamate;hydrochloride has a molecular weight of 231.72 g/mol, XLogP of 3.14, 4 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-dimethylcarbamate;hydrochloride is sourced from PubChem (CID 142698175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).