1-[1-(3-ethyl-3-methylcyclohepta-1,4,6-trien-1-yl)-4-methylcyclohexyl]pyrrolidin-2-one

C21H31NO — CID 90934267

IUPAC1-[1-(3-ethyl-3-methylcyclohepta-1,4,6-trien-1-yl)-4-methylcyclohexyl]pyrrolidin-2-one
SMILESCCC1(C)C=CC=CC(C2(N3CCCC3=O)CCC(C)CC2)=C1
InChIInChI=1S/C21H31NO/c1-4-20(3)12-6-5-8-18(16-20)21(13-10-17(2)11-14-21)22-15-7-9-19(22)23/h5-6,8,12,16-17H,4,7,9-11,13-15H2,1-3H3
InChIKeyKSAZHWUDFYVGHY-UHFFFAOYSA-N
MW313.49 g/mol
LogP5.03
Rot. Bonds3

About 1-[1-(3-ethyl-3-methylcyclohepta-1,4,6-trien-1-yl)-4-methylcyclohexyl]pyrrolidin-2-one

1-[1-(3-ethyl-3-methylcyclohepta-1,4,6-trien-1-yl)-4-methylcyclohexyl]pyrrolidin-2-one (PubChem CID 90934267) has the molecular formula C21H31NO and a molecular weight of 313.49 g/mol. Its IUPAC name is 1-[1-(3-ethyl-3-methylcyclohepta-1,4,6-trien-1-yl)-4-methylcyclohexyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[1-(3-ethyl-3-methylcyclohepta-1,4,6-trien-1-yl)-4-methylcyclohexyl]pyrrolidin-2-one
PubChem CID90934267
Molecular FormulaC21H31NO
Molecular Weight313.49 g/mol
Exact Mass313.24
IUPAC Name1-[1-(3-ethyl-3-methylcyclohepta-1,4,6-trien-1-yl)-4-methylcyclohexyl]pyrrolidin-2-one
SMILESCCC1(C)C=CC=CC(C2(N3CCCC3=O)CCC(C)CC2)=C1
InChIInChI=1S/C21H31NO/c1-4-20(3)12-6-5-8-18(16-20)21(13-10-17(2)11-14-21)22-15-7-9-19(22)23/h5-6,8,12,16-17H,4,7,9-11,13-15H2,1-3H3
InChIKeyKSAZHWUDFYVGHY-UHFFFAOYSA-N
XLogP5.03
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.49
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-ethyl-3-methylcyclohepta-1,4,6-trien-1-yl)-4-methylcyclohexyl]pyrrolidin-2-one?
The IUPAC name of 1-[1-(3-ethyl-3-methylcyclohepta-1,4,6-trien-1-yl)-4-methylcyclohexyl]pyrrolidin-2-one (CID 90934267) is 1-[1-(3-ethyl-3-methylcyclohepta-1,4,6-trien-1-yl)-4-methylcyclohexyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[1-(3-ethyl-3-methylcyclohepta-1,4,6-trien-1-yl)-4-methylcyclohexyl]pyrrolidin-2-one?
The canonical SMILES for 1-[1-(3-ethyl-3-methylcyclohepta-1,4,6-trien-1-yl)-4-methylcyclohexyl]pyrrolidin-2-one is CCC1(C)C=CC=CC(C2(N3CCCC3=O)CCC(C)CC2)=C1.
What is the InChIKey of 1-[1-(3-ethyl-3-methylcyclohepta-1,4,6-trien-1-yl)-4-methylcyclohexyl]pyrrolidin-2-one?
The InChIKey is KSAZHWUDFYVGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO/c1-4-20(3)12-6-5-8-18(16-20)21(13-10-17(2)11-14-21)22-15-7-9-19(22)23/h5-6,8,12,16-17H,4,7,9-11,13-15H2,1-3H3.
What are the key properties of 1-[1-(3-ethyl-3-methylcyclohepta-1,4,6-trien-1-yl)-4-methylcyclohexyl]pyrrolidin-2-one?
1-[1-(3-ethyl-3-methylcyclohepta-1,4,6-trien-1-yl)-4-methylcyclohexyl]pyrrolidin-2-one has a molecular weight of 313.49 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-ethyl-3-methylcyclohepta-1,4,6-trien-1-yl)-4-methylcyclohexyl]pyrrolidin-2-one is sourced from PubChem (CID 90934267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).