benzene;ethane;prop-1-en-2-yl N-butylcarbamate

C16H27NO2 — CID 90832720

IUPACbenzene;ethane;prop-1-en-2-yl N-butylcarbamate
SMILESC=C(C)OC(=O)NCCCC.CC.c1ccccc1
InChIInChI=1S/C8H15NO2.C6H6.C2H6/c1-4-5-6-9-8(10)11-7(2)3;1-2-4-6-5-3-1;1-2/h2,4-6H2,1,3H3,(H,9,10);1-6H;1-2H3
InChIKeyDHYPYNLQHBLKHM-UHFFFAOYSA-N
MW265.40 g/mol
LogP4.76
Rot. Bonds4

About benzene;ethane;prop-1-en-2-yl N-butylcarbamate

benzene;ethane;prop-1-en-2-yl N-butylcarbamate (PubChem CID 90832720) has the molecular formula C16H27NO2 and a molecular weight of 265.40 g/mol. Its IUPAC name is benzene;ethane;prop-1-en-2-yl N-butylcarbamate.

Molecular Properties

Compound Namebenzene;ethane;prop-1-en-2-yl N-butylcarbamate
PubChem CID90832720
Molecular FormulaC16H27NO2
Molecular Weight265.40 g/mol
Exact Mass265.20
IUPAC Namebenzene;ethane;prop-1-en-2-yl N-butylcarbamate
SMILESC=C(C)OC(=O)NCCCC.CC.c1ccccc1
InChIInChI=1S/C8H15NO2.C6H6.C2H6/c1-4-5-6-9-8(10)11-7(2)3;1-2-4-6-5-3-1;1-2/h2,4-6H2,1,3H3,(H,9,10);1-6H;1-2H3
InChIKeyDHYPYNLQHBLKHM-UHFFFAOYSA-N
XLogP4.76
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze benzene;ethane;prop-1-en-2-yl N-butylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzene;ethane;prop-1-en-2-yl N-butylcarbamate?
The IUPAC name of benzene;ethane;prop-1-en-2-yl N-butylcarbamate (CID 90832720) is benzene;ethane;prop-1-en-2-yl N-butylcarbamate.
What is the SMILES notation for benzene;ethane;prop-1-en-2-yl N-butylcarbamate?
The canonical SMILES for benzene;ethane;prop-1-en-2-yl N-butylcarbamate is C=C(C)OC(=O)NCCCC.CC.c1ccccc1.
What is the InChIKey of benzene;ethane;prop-1-en-2-yl N-butylcarbamate?
The InChIKey is DHYPYNLQHBLKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2.C6H6.C2H6/c1-4-5-6-9-8(10)11-7(2)3;1-2-4-6-5-3-1;1-2/h2,4-6H2,1,3H3,(H,9,10);1-6H;1-2H3.
What are the key properties of benzene;ethane;prop-1-en-2-yl N-butylcarbamate?
benzene;ethane;prop-1-en-2-yl N-butylcarbamate has a molecular weight of 265.40 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;ethane;prop-1-en-2-yl N-butylcarbamate is sourced from PubChem (CID 90832720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).