butyl N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]carbamate

C15H25NO2 — CID 58895233

IUPACbutyl N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]carbamate
SMILESC=C(C)C1CC=C(CNC(=O)OCCCC)CC1
InChIInChI=1S/C15H25NO2/c1-4-5-10-18-15(17)16-11-13-6-8-14(9-7-13)12(2)3/h6,14H,2,4-5,7-11H2,1,3H3,(H,16,17)
InChIKeyQJZHBGHGYBLEDA-UHFFFAOYSA-N
MW251.37 g/mol
LogP3.82
Rot. Bonds6

About butyl N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]carbamate

butyl N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]carbamate (PubChem CID 58895233) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is butyl N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]carbamate.

Molecular Properties

Compound Namebutyl N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]carbamate
PubChem CID58895233
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Namebutyl N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]carbamate
SMILESC=C(C)C1CC=C(CNC(=O)OCCCC)CC1
InChIInChI=1S/C15H25NO2/c1-4-5-10-18-15(17)16-11-13-6-8-14(9-7-13)12(2)3/h6,14H,2,4-5,7-11H2,1,3H3,(H,16,17)
InChIKeyQJZHBGHGYBLEDA-UHFFFAOYSA-N
XLogP3.82
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]carbamate?
The IUPAC name of butyl N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]carbamate (CID 58895233) is butyl N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]carbamate.
What is the SMILES notation for butyl N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]carbamate?
The canonical SMILES for butyl N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]carbamate is C=C(C)C1CC=C(CNC(=O)OCCCC)CC1.
What is the InChIKey of butyl N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]carbamate?
The InChIKey is QJZHBGHGYBLEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2/c1-4-5-10-18-15(17)16-11-13-6-8-14(9-7-13)12(2)3/h6,14H,2,4-5,7-11H2,1,3H3,(H,16,17).
What are the key properties of butyl N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]carbamate?
butyl N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]carbamate has a molecular weight of 251.37 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]carbamate is sourced from PubChem (CID 58895233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).