2-(3-methylbuta-1,3-dien-2-yloxy)ethyl N-propan-2-ylcarbamate

C11H19NO3 — CID 91125653

IUPAC2-(3-methylbuta-1,3-dien-2-yloxy)ethyl N-propan-2-ylcarbamate
SMILESC=C(C)C(=C)OCCOC(=O)NC(C)C
InChIInChI=1S/C11H19NO3/c1-8(2)10(5)14-6-7-15-11(13)12-9(3)4/h9H,1,5-7H2,2-4H3,(H,12,13)
InChIKeyPJKNCYDMMNDBCE-UHFFFAOYSA-N
MW213.28 g/mol
LogP2.23
Rot. Bonds6

About 2-(3-methylbuta-1,3-dien-2-yloxy)ethyl N-propan-2-ylcarbamate

2-(3-methylbuta-1,3-dien-2-yloxy)ethyl N-propan-2-ylcarbamate (PubChem CID 91125653) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 2-(3-methylbuta-1,3-dien-2-yloxy)ethyl N-propan-2-ylcarbamate.

Molecular Properties

Compound Name2-(3-methylbuta-1,3-dien-2-yloxy)ethyl N-propan-2-ylcarbamate
PubChem CID91125653
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name2-(3-methylbuta-1,3-dien-2-yloxy)ethyl N-propan-2-ylcarbamate
SMILESC=C(C)C(=C)OCCOC(=O)NC(C)C
InChIInChI=1S/C11H19NO3/c1-8(2)10(5)14-6-7-15-11(13)12-9(3)4/h9H,1,5-7H2,2-4H3,(H,12,13)
InChIKeyPJKNCYDMMNDBCE-UHFFFAOYSA-N
XLogP2.23
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 52.23
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbuta-1,3-dien-2-yloxy)ethyl N-propan-2-ylcarbamate?
The IUPAC name of 2-(3-methylbuta-1,3-dien-2-yloxy)ethyl N-propan-2-ylcarbamate (CID 91125653) is 2-(3-methylbuta-1,3-dien-2-yloxy)ethyl N-propan-2-ylcarbamate.
What is the SMILES notation for 2-(3-methylbuta-1,3-dien-2-yloxy)ethyl N-propan-2-ylcarbamate?
The canonical SMILES for 2-(3-methylbuta-1,3-dien-2-yloxy)ethyl N-propan-2-ylcarbamate is C=C(C)C(=C)OCCOC(=O)NC(C)C.
What is the InChIKey of 2-(3-methylbuta-1,3-dien-2-yloxy)ethyl N-propan-2-ylcarbamate?
The InChIKey is PJKNCYDMMNDBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-8(2)10(5)14-6-7-15-11(13)12-9(3)4/h9H,1,5-7H2,2-4H3,(H,12,13).
What are the key properties of 2-(3-methylbuta-1,3-dien-2-yloxy)ethyl N-propan-2-ylcarbamate?
2-(3-methylbuta-1,3-dien-2-yloxy)ethyl N-propan-2-ylcarbamate has a molecular weight of 213.28 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbuta-1,3-dien-2-yloxy)ethyl N-propan-2-ylcarbamate is sourced from PubChem (CID 91125653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).