(1-acetylcyclohex-3-en-1-yl)methyl N-but-3-enylcarbamate

C14H21NO3 — CID 20535950

IUPAC(1-acetylcyclohex-3-en-1-yl)methyl N-but-3-enylcarbamate
SMILESC=CCCNC(=O)OCC1(C(C)=O)CC=CCC1
InChIInChI=1S/C14H21NO3/c1-3-4-10-15-13(17)18-11-14(12(2)16)8-6-5-7-9-14/h3,5-6H,1,4,7-11H2,2H3,(H,15,17)
InChIKeyIBSXGJFIJJBEJI-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.60
Rot. Bonds6

About (1-acetylcyclohex-3-en-1-yl)methyl N-but-3-enylcarbamate

(1-acetylcyclohex-3-en-1-yl)methyl N-but-3-enylcarbamate (PubChem CID 20535950) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is (1-acetylcyclohex-3-en-1-yl)methyl N-but-3-enylcarbamate.

Molecular Properties

Compound Name(1-acetylcyclohex-3-en-1-yl)methyl N-but-3-enylcarbamate
PubChem CID20535950
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name(1-acetylcyclohex-3-en-1-yl)methyl N-but-3-enylcarbamate
SMILESC=CCCNC(=O)OCC1(C(C)=O)CC=CCC1
InChIInChI=1S/C14H21NO3/c1-3-4-10-15-13(17)18-11-14(12(2)16)8-6-5-7-9-14/h3,5-6H,1,4,7-11H2,2H3,(H,15,17)
InChIKeyIBSXGJFIJJBEJI-UHFFFAOYSA-N
XLogP2.60
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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2-bromo-N-but-3-enyl-2-methylpropanamide
CID 114329137
(1-ethylcyclohex-3-en-1-yl)methyl N-propan-2-ylcarbamate
CID 173442023
N-but-3-enylbutanamide
CID 54459050
1-[(2S)-2-hydroxypropyl]cyclohex-3-ene-1-carboxamide
CID 140939281
1-amino-N-(2-but-3-enoxyethyl)cyclopropane-1-carboxamide
CID 103950980
prop-2-enyl N-[2-(3-methoxypropanoylamino)ethyl]carbamate
CID 108574174
N-methylpentan-1-amine;prop-2-enyl N-pentylcarbamate
CID 158116077
N-but-3-enyl-2-methylpropanamide
CID 3434507
prop-2-enyl N-[3-[(2-bromoacetyl)amino]propyl]carbamate
CID 140660586

Frequently Asked Questions

What is the IUPAC name of (1-acetylcyclohex-3-en-1-yl)methyl N-but-3-enylcarbamate?
The IUPAC name of (1-acetylcyclohex-3-en-1-yl)methyl N-but-3-enylcarbamate (CID 20535950) is (1-acetylcyclohex-3-en-1-yl)methyl N-but-3-enylcarbamate.
What is the SMILES notation for (1-acetylcyclohex-3-en-1-yl)methyl N-but-3-enylcarbamate?
The canonical SMILES for (1-acetylcyclohex-3-en-1-yl)methyl N-but-3-enylcarbamate is C=CCCNC(=O)OCC1(C(C)=O)CC=CCC1.
What is the InChIKey of (1-acetylcyclohex-3-en-1-yl)methyl N-but-3-enylcarbamate?
The InChIKey is IBSXGJFIJJBEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-3-4-10-15-13(17)18-11-14(12(2)16)8-6-5-7-9-14/h3,5-6H,1,4,7-11H2,2H3,(H,15,17).
What are the key properties of (1-acetylcyclohex-3-en-1-yl)methyl N-but-3-enylcarbamate?
(1-acetylcyclohex-3-en-1-yl)methyl N-but-3-enylcarbamate has a molecular weight of 251.33 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetylcyclohex-3-en-1-yl)methyl N-but-3-enylcarbamate is sourced from PubChem (CID 20535950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).