prop-2-enyl N-(3-methylbutyl)carbamate

C9H17NO2 — CID 127503408

IUPACprop-2-enyl N-(3-methylbutyl)carbamate
SMILESC=CCOC(=O)NCCC(C)C
InChIInChI=1S/C9H17NO2/c1-4-7-12-9(11)10-6-5-8(2)3/h4,8H,1,5-7H2,2-3H3,(H,10,11)
InChIKeyRHEUPCUTLFRLNK-UHFFFAOYSA-N
MW171.24 g/mol
LogP1.94
Rot. Bonds5

About prop-2-enyl N-(3-methylbutyl)carbamate

prop-2-enyl N-(3-methylbutyl)carbamate (PubChem CID 127503408) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is prop-2-enyl N-(3-methylbutyl)carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-(3-methylbutyl)carbamate
PubChem CID127503408
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Nameprop-2-enyl N-(3-methylbutyl)carbamate
SMILESC=CCOC(=O)NCCC(C)C
InChIInChI=1S/C9H17NO2/c1-4-7-12-9(11)10-6-5-8(2)3/h4,8H,1,5-7H2,2-3H3,(H,10,11)
InChIKeyRHEUPCUTLFRLNK-UHFFFAOYSA-N
XLogP1.94
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-(3-methylbutyl)carbamate?
The IUPAC name of prop-2-enyl N-(3-methylbutyl)carbamate (CID 127503408) is prop-2-enyl N-(3-methylbutyl)carbamate.
What is the SMILES notation for prop-2-enyl N-(3-methylbutyl)carbamate?
The canonical SMILES for prop-2-enyl N-(3-methylbutyl)carbamate is C=CCOC(=O)NCCC(C)C.
What is the InChIKey of prop-2-enyl N-(3-methylbutyl)carbamate?
The InChIKey is RHEUPCUTLFRLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-4-7-12-9(11)10-6-5-8(2)3/h4,8H,1,5-7H2,2-3H3,(H,10,11).
What are the key properties of prop-2-enyl N-(3-methylbutyl)carbamate?
prop-2-enyl N-(3-methylbutyl)carbamate has a molecular weight of 171.24 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-(3-methylbutyl)carbamate is sourced from PubChem (CID 127503408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).