cyclohexa-1,5-dien-1-yl-(2-propylpyrrolidin-1-yl)methanone;propane

C17H29NO — CID 142034261

IUPACcyclohexa-1,5-dien-1-yl-(2-propylpyrrolidin-1-yl)methanone;propane
SMILESCCC.CCCC1CCCN1C(=O)C1=CCCC=C1
InChIInChI=1S/C14H21NO.C3H8/c1-2-7-13-10-6-11-15(13)14(16)12-8-4-3-5-9-12;1-3-2/h4,8-9,13H,2-3,5-7,10-11H2,1H3;3H2,1-2H3
InChIKeyPLEQSNSIIJJONK-UHFFFAOYSA-N
MW263.43 g/mol
LogP4.47
Rot. Bonds3

About cyclohexa-1,5-dien-1-yl-(2-propylpyrrolidin-1-yl)methanone;propane

cyclohexa-1,5-dien-1-yl-(2-propylpyrrolidin-1-yl)methanone;propane (PubChem CID 142034261) has the molecular formula C17H29NO and a molecular weight of 263.43 g/mol. Its IUPAC name is cyclohexa-1,5-dien-1-yl-(2-propylpyrrolidin-1-yl)methanone;propane.

Molecular Properties

Compound Namecyclohexa-1,5-dien-1-yl-(2-propylpyrrolidin-1-yl)methanone;propane
PubChem CID142034261
Molecular FormulaC17H29NO
Molecular Weight263.43 g/mol
Exact Mass263.22
IUPAC Namecyclohexa-1,5-dien-1-yl-(2-propylpyrrolidin-1-yl)methanone;propane
SMILESCCC.CCCC1CCCN1C(=O)C1=CCCC=C1
InChIInChI=1S/C14H21NO.C3H8/c1-2-7-13-10-6-11-15(13)14(16)12-8-4-3-5-9-12;1-3-2/h4,8-9,13H,2-3,5-7,10-11H2,1H3;3H2,1-2H3
InChIKeyPLEQSNSIIJJONK-UHFFFAOYSA-N
XLogP4.47
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.43
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,5-dien-1-yl-(2-propylpyrrolidin-1-yl)methanone;propane?
The IUPAC name of cyclohexa-1,5-dien-1-yl-(2-propylpyrrolidin-1-yl)methanone;propane (CID 142034261) is cyclohexa-1,5-dien-1-yl-(2-propylpyrrolidin-1-yl)methanone;propane.
What is the SMILES notation for cyclohexa-1,5-dien-1-yl-(2-propylpyrrolidin-1-yl)methanone;propane?
The canonical SMILES for cyclohexa-1,5-dien-1-yl-(2-propylpyrrolidin-1-yl)methanone;propane is CCC.CCCC1CCCN1C(=O)C1=CCCC=C1.
What is the InChIKey of cyclohexa-1,5-dien-1-yl-(2-propylpyrrolidin-1-yl)methanone;propane?
The InChIKey is PLEQSNSIIJJONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO.C3H8/c1-2-7-13-10-6-11-15(13)14(16)12-8-4-3-5-9-12;1-3-2/h4,8-9,13H,2-3,5-7,10-11H2,1H3;3H2,1-2H3.
What are the key properties of cyclohexa-1,5-dien-1-yl-(2-propylpyrrolidin-1-yl)methanone;propane?
cyclohexa-1,5-dien-1-yl-(2-propylpyrrolidin-1-yl)methanone;propane has a molecular weight of 263.43 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,5-dien-1-yl-(2-propylpyrrolidin-1-yl)methanone;propane is sourced from PubChem (CID 142034261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).