1-(2,3-dihydropyrrol-1-yl)-3,5-dimethylhexan-1-one

C12H21NO — CID 123668602

IUPAC1-(2,3-dihydropyrrol-1-yl)-3,5-dimethylhexan-1-one
SMILESCC(C)CC(C)CC(=O)N1C=CCC1
InChIInChI=1S/C12H21NO/c1-10(2)8-11(3)9-12(14)13-6-4-5-7-13/h4,6,10-11H,5,7-9H2,1-3H3
InChIKeyPMHYALVEYCNWLG-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.80
Rot. Bonds4

About 1-(2,3-dihydropyrrol-1-yl)-3,5-dimethylhexan-1-one

1-(2,3-dihydropyrrol-1-yl)-3,5-dimethylhexan-1-one (PubChem CID 123668602) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 1-(2,3-dihydropyrrol-1-yl)-3,5-dimethylhexan-1-one.

Molecular Properties

Compound Name1-(2,3-dihydropyrrol-1-yl)-3,5-dimethylhexan-1-one
PubChem CID123668602
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name1-(2,3-dihydropyrrol-1-yl)-3,5-dimethylhexan-1-one
SMILESCC(C)CC(C)CC(=O)N1C=CCC1
InChIInChI=1S/C12H21NO/c1-10(2)8-11(3)9-12(14)13-6-4-5-7-13/h4,6,10-11H,5,7-9H2,1-3H3
InChIKeyPMHYALVEYCNWLG-UHFFFAOYSA-N
XLogP2.80
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-ethyl-N,N-diprop-2-enylhexanamide
CID 4309154
(E)-N,N-diethyl-3-propylhex-4-enamide
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CID 46854022
(3R,4S)-1-(3-oxobutyl)-3,4-bis(prop-2-enyl)-3,4-dihydropyridin-2-one
CID 135015529
1-(tert-Butyl)-3-butyl-3-ethyl-1H-pyrrol-2(3H)-one
CID 10878787
N,N-diethyl-2-methylhept-6-enamide
CID 17825220
N,N-dibutyl-2-methylhept-6-enamide
CID 21313270
N,N-diethyl-2-methylhex-5-enamide
CID 21313301
1,4-Bis(ethenyl)azepan-2-one
CID 45088847
N-butyl-N-ethenyl-2-ethylhexanamide
CID 87457878
N-ethenyl-N,2-diethylhexanamide
CID 87457949
1,4-Diethyl-3,4-dihydropyridin-2-one
CID 88979633

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydropyrrol-1-yl)-3,5-dimethylhexan-1-one?
The IUPAC name of 1-(2,3-dihydropyrrol-1-yl)-3,5-dimethylhexan-1-one (CID 123668602) is 1-(2,3-dihydropyrrol-1-yl)-3,5-dimethylhexan-1-one.
What is the SMILES notation for 1-(2,3-dihydropyrrol-1-yl)-3,5-dimethylhexan-1-one?
The canonical SMILES for 1-(2,3-dihydropyrrol-1-yl)-3,5-dimethylhexan-1-one is CC(C)CC(C)CC(=O)N1C=CCC1.
What is the InChIKey of 1-(2,3-dihydropyrrol-1-yl)-3,5-dimethylhexan-1-one?
The InChIKey is PMHYALVEYCNWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-10(2)8-11(3)9-12(14)13-6-4-5-7-13/h4,6,10-11H,5,7-9H2,1-3H3.
What are the key properties of 1-(2,3-dihydropyrrol-1-yl)-3,5-dimethylhexan-1-one?
1-(2,3-dihydropyrrol-1-yl)-3,5-dimethylhexan-1-one has a molecular weight of 195.31 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydropyrrol-1-yl)-3,5-dimethylhexan-1-one is sourced from PubChem (CID 123668602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).