[3-(but-2-en-2-ylcarbamoyl)cycloheptyl] formate

C13H21NO3 — CID 91321320

IUPAC[3-(but-2-en-2-ylcarbamoyl)cycloheptyl] formate
SMILESCC=C(C)NC(=O)C1CCCCC(OC=O)C1
InChIInChI=1S/C13H21NO3/c1-3-10(2)14-13(16)11-6-4-5-7-12(8-11)17-9-15/h3,9,11-12H,4-8H2,1-2H3,(H,14,16)
InChIKeyYEWCPPDLZSOFNO-UHFFFAOYSA-N
MW239.31 g/mol
LogP2.15
Rot. Bonds4

About [3-(but-2-en-2-ylcarbamoyl)cycloheptyl] formate

[3-(but-2-en-2-ylcarbamoyl)cycloheptyl] formate (PubChem CID 91321320) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is [3-(but-2-en-2-ylcarbamoyl)cycloheptyl] formate.

Molecular Properties

Compound Name[3-(but-2-en-2-ylcarbamoyl)cycloheptyl] formate
PubChem CID91321320
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name[3-(but-2-en-2-ylcarbamoyl)cycloheptyl] formate
SMILESCC=C(C)NC(=O)C1CCCCC(OC=O)C1
InChIInChI=1S/C13H21NO3/c1-3-10(2)14-13(16)11-6-4-5-7-12(8-11)17-9-15/h3,9,11-12H,4-8H2,1-2H3,(H,14,16)
InChIKeyYEWCPPDLZSOFNO-UHFFFAOYSA-N
XLogP2.15
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-but-2-en-2-yl]cyclohexanecarboxamide
CID 23629184
cyclononyl formate
CID 87065625
N-[(3Z,5Z)-5-methylhepta-1,3,5-trien-2-yl]cyclohexanecarboxamide
CID 142206838
acetaldehyde;1-cyclohexylethanone;ethane
CID 145408304
N'-(3-methoxycyclobutanecarbonyl)cyclohexanecarbohydrazide
CID 164710930
N'-cyclohexyloxyacetohydrazide
CID 3028707
(4-chlorocyclohexyl) formate
CID 21249018
methyl 3-methoxycyclohexane-1-carboxylate
CID 22933793
acetaldehyde;N-cyclohexylcyclopropanecarboxamide
CID 143959717
cyclopentyl (Z)-2-methylbut-2-enoate
CID 70402433
cyclooctyl cyclooctanecarboxylate
CID 57160377
cyclohexyl formate;piperidine
CID 174620943

Frequently Asked Questions

What is the IUPAC name of [3-(but-2-en-2-ylcarbamoyl)cycloheptyl] formate?
The IUPAC name of [3-(but-2-en-2-ylcarbamoyl)cycloheptyl] formate (CID 91321320) is [3-(but-2-en-2-ylcarbamoyl)cycloheptyl] formate.
What is the SMILES notation for [3-(but-2-en-2-ylcarbamoyl)cycloheptyl] formate?
The canonical SMILES for [3-(but-2-en-2-ylcarbamoyl)cycloheptyl] formate is CC=C(C)NC(=O)C1CCCCC(OC=O)C1.
What is the InChIKey of [3-(but-2-en-2-ylcarbamoyl)cycloheptyl] formate?
The InChIKey is YEWCPPDLZSOFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-3-10(2)14-13(16)11-6-4-5-7-12(8-11)17-9-15/h3,9,11-12H,4-8H2,1-2H3,(H,14,16).
What are the key properties of [3-(but-2-en-2-ylcarbamoyl)cycloheptyl] formate?
[3-(but-2-en-2-ylcarbamoyl)cycloheptyl] formate has a molecular weight of 239.31 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(but-2-en-2-ylcarbamoyl)cycloheptyl] formate is sourced from PubChem (CID 91321320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).