butyl N-[(1E)-buta-1,3-dienyl]carbamate

C9H15NO2 — CID 89306450

IUPACbutyl N-[(1E)-buta-1,3-dienyl]carbamate
SMILESC=C/C=C/NC(=O)OCCCC
InChIInChI=1S/C9H15NO2/c1-3-5-7-10-9(11)12-8-6-4-2/h3,5,7H,1,4,6,8H2,2H3,(H,10,11)/b7-5+
InChIKeyYAHKYTXYBJHLAJ-FNORWQNLSA-N
MW169.22 g/mol
LogP2.21
Rot. Bonds5

About butyl N-[(1E)-buta-1,3-dienyl]carbamate

butyl N-[(1E)-buta-1,3-dienyl]carbamate (PubChem CID 89306450) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is butyl N-[(1E)-buta-1,3-dienyl]carbamate.

Molecular Properties

Compound Namebutyl N-[(1E)-buta-1,3-dienyl]carbamate
PubChem CID89306450
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Namebutyl N-[(1E)-buta-1,3-dienyl]carbamate
SMILESC=C/C=C/NC(=O)OCCCC
InChIInChI=1S/C9H15NO2/c1-3-5-7-10-9(11)12-8-6-4-2/h3,5,7H,1,4,6,8H2,2H3,(H,10,11)/b7-5+
InChIKeyYAHKYTXYBJHLAJ-FNORWQNLSA-N
XLogP2.21
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dodecyl N-[(E)-2-(dodecoxycarbonylamino)ethenyl]carbamate
CID 3033556
buta-1,3-diene;butyl hydrogen carbonate
CID 87173183
hexyl N-formylcarbamate
CID 175274354
propyl N-ethenylcarbamate;silane
CID 174610345
(3Z)-2-butoxyhexa-1,3,5-triene
CID 142368588
butoxycarbonylcarbamic acid
CID 22136826
butyl N-(butoxycarbonylsulfamoyl)carbamate
CID 71414094
methyl N-[(1E,3E)-hexa-1,3,5-trienyl]carbamate
CID 5368703
acetic acid;butyl prop-2-enoate;prop-2-enoic acid
CID 159700661
heptyl N-prop-2-enylcarbamate
CID 123482137
methyl 4-[[(1E)-buta-1,3-dienyl]carbamoyloxymethyl]benzoate
CID 101234990
pentyl N-[(E,4E)-4-(methylhydrazinylidene)but-1-enyl]carbamate
CID 143646639

Frequently Asked Questions

What is the IUPAC name of butyl N-[(1E)-buta-1,3-dienyl]carbamate?
The IUPAC name of butyl N-[(1E)-buta-1,3-dienyl]carbamate (CID 89306450) is butyl N-[(1E)-buta-1,3-dienyl]carbamate.
What is the SMILES notation for butyl N-[(1E)-buta-1,3-dienyl]carbamate?
The canonical SMILES for butyl N-[(1E)-buta-1,3-dienyl]carbamate is C=C/C=C/NC(=O)OCCCC.
What is the InChIKey of butyl N-[(1E)-buta-1,3-dienyl]carbamate?
The InChIKey is YAHKYTXYBJHLAJ-FNORWQNLSA-N. The full InChI is InChI=1S/C9H15NO2/c1-3-5-7-10-9(11)12-8-6-4-2/h3,5,7H,1,4,6,8H2,2H3,(H,10,11)/b7-5+.
What are the key properties of butyl N-[(1E)-buta-1,3-dienyl]carbamate?
butyl N-[(1E)-buta-1,3-dienyl]carbamate has a molecular weight of 169.22 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[(1E)-buta-1,3-dienyl]carbamate is sourced from PubChem (CID 89306450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).