1-butyl-3-(3-methylhexan-3-yl)-5-methylidenepyrrolidin-2-one

C16H29NO — CID 139456062

IUPAC1-butyl-3-(3-methylhexan-3-yl)-5-methylidenepyrrolidin-2-one
SMILESC=C1CC(C(C)(CC)CCC)C(=O)N1CCCC
InChIInChI=1S/C16H29NO/c1-6-9-11-17-13(4)12-14(15(17)18)16(5,8-3)10-7-2/h14H,4,6-12H2,1-3,5H3
InChIKeySKHLIFBGPNFKHT-UHFFFAOYSA-N
MW251.41 g/mol
LogP4.37
Rot. Bonds7

About 1-butyl-3-(3-methylhexan-3-yl)-5-methylidenepyrrolidin-2-one

1-butyl-3-(3-methylhexan-3-yl)-5-methylidenepyrrolidin-2-one (PubChem CID 139456062) has the molecular formula C16H29NO and a molecular weight of 251.41 g/mol. Its IUPAC name is 1-butyl-3-(3-methylhexan-3-yl)-5-methylidenepyrrolidin-2-one.

Molecular Properties

Compound Name1-butyl-3-(3-methylhexan-3-yl)-5-methylidenepyrrolidin-2-one
PubChem CID139456062
Molecular FormulaC16H29NO
Molecular Weight251.41 g/mol
Exact Mass251.22
IUPAC Name1-butyl-3-(3-methylhexan-3-yl)-5-methylidenepyrrolidin-2-one
SMILESC=C1CC(C(C)(CC)CCC)C(=O)N1CCCC
InChIInChI=1S/C16H29NO/c1-6-9-11-17-13(4)12-14(15(17)18)16(5,8-3)10-7-2/h14H,4,6-12H2,1-3,5H3
InChIKeySKHLIFBGPNFKHT-UHFFFAOYSA-N
XLogP4.37
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.41
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(2-Amino-1-fluoroprop-2-enyl)-1-pyrrolidin-1-ylhexan-1-one
CID 142070789
3-Tert-butyl-3-methyl-5-methylidene-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 159689835
(3R,4R)-4-but-3-enyl-3-(2,2-dimethylpropyl)-1-prop-2-enylpyrrolidin-2-one
CID 102446759
(3S)-1-ethyl-3-(3-methylbut-3-enyl)pyrrolidin-2-one
CID 54259302
1,4-Diethyl-5-methylidenepyrrolidin-2-one
CID 59801864
2-(4,7-Dimethyl-6-methylideneoct-1-en-2-yl)-2-azaspiro[4.5]decan-3-one
CID 67135792
2-(4-Methyl-6-methylidenenon-1-en-2-yl)-2-azaspiro[4.5]decan-3-one
CID 67135885
1,4,4-trimethyl-3a,4,5,6-tetrahydro-1H-indol-2(3H)-one
CID 90388765
5-Methylidene-1,3-di(propan-2-yl)pyrrolidin-2-one
CID 117860930
1-Methyl-5-methylidene-3-(2-methylpropyl)-4-propan-2-ylpyrrolidin-2-one
CID 118857753
1-Methyl-3-(3-methylhexan-3-yl)-5-methylidenepyrrolidin-2-one
CID 126589429
3,4-Ditert-butyl-1-methyl-5-methylidenepyrrolidin-2-one
CID 130413118

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(3-methylhexan-3-yl)-5-methylidenepyrrolidin-2-one?
The IUPAC name of 1-butyl-3-(3-methylhexan-3-yl)-5-methylidenepyrrolidin-2-one (CID 139456062) is 1-butyl-3-(3-methylhexan-3-yl)-5-methylidenepyrrolidin-2-one.
What is the SMILES notation for 1-butyl-3-(3-methylhexan-3-yl)-5-methylidenepyrrolidin-2-one?
The canonical SMILES for 1-butyl-3-(3-methylhexan-3-yl)-5-methylidenepyrrolidin-2-one is C=C1CC(C(C)(CC)CCC)C(=O)N1CCCC.
What is the InChIKey of 1-butyl-3-(3-methylhexan-3-yl)-5-methylidenepyrrolidin-2-one?
The InChIKey is SKHLIFBGPNFKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO/c1-6-9-11-17-13(4)12-14(15(17)18)16(5,8-3)10-7-2/h14H,4,6-12H2,1-3,5H3.
What are the key properties of 1-butyl-3-(3-methylhexan-3-yl)-5-methylidenepyrrolidin-2-one?
1-butyl-3-(3-methylhexan-3-yl)-5-methylidenepyrrolidin-2-one has a molecular weight of 251.41 g/mol, XLogP of 4.37, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(3-methylhexan-3-yl)-5-methylidenepyrrolidin-2-one is sourced from PubChem (CID 139456062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).