[(E,3S)-hex-4-en-3-yl] N,N-di(propan-2-yl)carbamate

C13H25NO2 — CID 154719074

IUPAC[(E,3S)-hex-4-en-3-yl] N,N-di(propan-2-yl)carbamate
SMILESC/C=C/[C@H](CC)OC(=O)N(C(C)C)C(C)C
InChIInChI=1S/C13H25NO2/c1-7-9-12(8-2)16-13(15)14(10(3)4)11(5)6/h7,9-12H,8H2,1-6H3/b9-7+/t12-/m0/s1
InChIKeyJQKJWWJDXGGVAX-CRALRDPISA-N
MW227.35 g/mol
LogP3.60
Rot. Bonds5

About [(E,3S)-hex-4-en-3-yl] N,N-di(propan-2-yl)carbamate

[(E,3S)-hex-4-en-3-yl] N,N-di(propan-2-yl)carbamate (PubChem CID 154719074) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is [(E,3S)-hex-4-en-3-yl] N,N-di(propan-2-yl)carbamate.

Molecular Properties

Compound Name[(E,3S)-hex-4-en-3-yl] N,N-di(propan-2-yl)carbamate
PubChem CID154719074
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name[(E,3S)-hex-4-en-3-yl] N,N-di(propan-2-yl)carbamate
SMILESC/C=C/[C@H](CC)OC(=O)N(C(C)C)C(C)C
InChIInChI=1S/C13H25NO2/c1-7-9-12(8-2)16-13(15)14(10(3)4)11(5)6/h7,9-12H,8H2,1-6H3/b9-7+/t12-/m0/s1
InChIKeyJQKJWWJDXGGVAX-CRALRDPISA-N
XLogP3.60
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 53.60
H-Bond Donors ≤ 50
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 [(E,3S)-hex-4-en-3-yl] N,N-di(propan-2-yl)carbamate?
The IUPAC name of [(E,3S)-hex-4-en-3-yl] N,N-di(propan-2-yl)carbamate (CID 154719074) is [(E,3S)-hex-4-en-3-yl] N,N-di(propan-2-yl)carbamate.
What is the SMILES notation for [(E,3S)-hex-4-en-3-yl] N,N-di(propan-2-yl)carbamate?
The canonical SMILES for [(E,3S)-hex-4-en-3-yl] N,N-di(propan-2-yl)carbamate is C/C=C/[C@H](CC)OC(=O)N(C(C)C)C(C)C.
What is the InChIKey of [(E,3S)-hex-4-en-3-yl] N,N-di(propan-2-yl)carbamate?
The InChIKey is JQKJWWJDXGGVAX-CRALRDPISA-N. The full InChI is InChI=1S/C13H25NO2/c1-7-9-12(8-2)16-13(15)14(10(3)4)11(5)6/h7,9-12H,8H2,1-6H3/b9-7+/t12-/m0/s1.
What are the key properties of [(E,3S)-hex-4-en-3-yl] N,N-di(propan-2-yl)carbamate?
[(E,3S)-hex-4-en-3-yl] N,N-di(propan-2-yl)carbamate has a molecular weight of 227.35 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3S)-hex-4-en-3-yl] N,N-di(propan-2-yl)carbamate is sourced from PubChem (CID 154719074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).