penta-1,4-dien-3-yl carbamate

C6H9NO2 — CID 55284689

IUPACpenta-1,4-dien-3-yl carbamate
SMILESC=CC(C=C)OC(N)=O
InChIInChI=1S/C6H9NO2/c1-3-5(4-2)9-6(7)8/h3-5H,1-2H2,(H2,7,8)
InChIKeyYXYLWZWQLQENJS-UHFFFAOYSA-N
MW127.14 g/mol
LogP0.82
Rot. Bonds3

About penta-1,4-dien-3-yl carbamate

penta-1,4-dien-3-yl carbamate (PubChem CID 55284689) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is penta-1,4-dien-3-yl carbamate.

Molecular Properties

Compound Namepenta-1,4-dien-3-yl carbamate
PubChem CID55284689
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Namepenta-1,4-dien-3-yl carbamate
SMILESC=CC(C=C)OC(N)=O
InChIInChI=1S/C6H9NO2/c1-3-5(4-2)9-6(7)8/h3-5H,1-2H2,(H2,7,8)
InChIKeyYXYLWZWQLQENJS-UHFFFAOYSA-N
XLogP0.82
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

penta-1,4-dien-3-yl 2-oxoacetate
CID 54056796
[(3S)-5-methylhex-1-en-3-yl] carbamate
CID 160680423
[amino(carbamoyloxy)methyl] carbamate
CID 87689062
[(2S)-1-hydroxypent-4-en-2-yl] carbamate
CID 175099114
sodium;but-2-enedioic acid;hydride;3-penta-1,4-dien-3-yloxypenta-1,4-diene
CID 173320687
calcium;but-2-enedioate;3-penta-1,4-dien-3-yloxypenta-1,4-diene
CID 173320715
prop-2-enamide;ruthenium
CID 90254548
penta-1,4-dien-3-yl 2-bromo-4-methylhexanoate
CID 141080671
1-hydroxypropyl carbamate;prop-2-enoic acid
CID 87449677
3,3-dimethylbutan-2-yl carbamate;prop-2-enoic acid
CID 175114624
azane;propan-2-yl carbamate
CID 172769477
potassium;prop-2-enamide;chloride
CID 161245795

Frequently Asked Questions

What is the IUPAC name of penta-1,4-dien-3-yl carbamate?
The IUPAC name of penta-1,4-dien-3-yl carbamate (CID 55284689) is penta-1,4-dien-3-yl carbamate.
What is the SMILES notation for penta-1,4-dien-3-yl carbamate?
The canonical SMILES for penta-1,4-dien-3-yl carbamate is C=CC(C=C)OC(N)=O.
What is the InChIKey of penta-1,4-dien-3-yl carbamate?
The InChIKey is YXYLWZWQLQENJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2/c1-3-5(4-2)9-6(7)8/h3-5H,1-2H2,(H2,7,8).
What are the key properties of penta-1,4-dien-3-yl carbamate?
penta-1,4-dien-3-yl carbamate has a molecular weight of 127.14 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for penta-1,4-dien-3-yl carbamate is sourced from PubChem (CID 55284689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).