butyl N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]carbamate

C12H21NO3 — CID 89330997

IUPACbutyl N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]carbamate
SMILESC=C(C)C(=C)OCCNC(=O)OCCCC
InChIInChI=1S/C12H21NO3/c1-5-6-8-16-12(14)13-7-9-15-11(4)10(2)3/h2,4-9H2,1,3H3,(H,13,14)
InChIKeyPLCRGOYPNIGXKS-UHFFFAOYSA-N
MW227.30 g/mol
LogP2.62
Rot. Bonds8

About butyl N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]carbamate

butyl N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]carbamate (PubChem CID 89330997) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is butyl N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]carbamate.

Molecular Properties

Compound Namebutyl N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]carbamate
PubChem CID89330997
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Namebutyl N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]carbamate
SMILESC=C(C)C(=C)OCCNC(=O)OCCCC
InChIInChI=1S/C12H21NO3/c1-5-6-8-16-12(14)13-7-9-15-11(4)10(2)3/h2,4-9H2,1,3H3,(H,13,14)
InChIKeyPLCRGOYPNIGXKS-UHFFFAOYSA-N
XLogP2.62
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze butyl N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butyl N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]carbamate?
The IUPAC name of butyl N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]carbamate (CID 89330997) is butyl N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]carbamate.
What is the SMILES notation for butyl N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]carbamate?
The canonical SMILES for butyl N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]carbamate is C=C(C)C(=C)OCCNC(=O)OCCCC.
What is the InChIKey of butyl N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]carbamate?
The InChIKey is PLCRGOYPNIGXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-5-6-8-16-12(14)13-7-9-15-11(4)10(2)3/h2,4-9H2,1,3H3,(H,13,14).
What are the key properties of butyl N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]carbamate?
butyl N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]carbamate has a molecular weight of 227.30 g/mol, XLogP of 2.62, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]carbamate is sourced from PubChem (CID 89330997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).