5-(3-ethylcyclohexa-1,5-dien-1-yl)-3-(methylamino)pent-4-en-2-one

C14H21NO — CID 90891220

IUPAC5-(3-ethylcyclohexa-1,5-dien-1-yl)-3-(methylamino)pent-4-en-2-one
SMILESCCC1C=C(C=CC(NC)C(C)=O)C=CC1
InChIInChI=1S/C14H21NO/c1-4-12-6-5-7-13(10-12)8-9-14(15-3)11(2)16/h5,7-10,12,14-15H,4,6H2,1-3H3
InChIKeyPTXRRUGKSZGTJZ-UHFFFAOYSA-N
MW219.33 g/mol
LogP2.63
Rot. Bonds5

About 5-(3-ethylcyclohexa-1,5-dien-1-yl)-3-(methylamino)pent-4-en-2-one

5-(3-ethylcyclohexa-1,5-dien-1-yl)-3-(methylamino)pent-4-en-2-one (PubChem CID 90891220) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is 5-(3-ethylcyclohexa-1,5-dien-1-yl)-3-(methylamino)pent-4-en-2-one.

Molecular Properties

Compound Name5-(3-ethylcyclohexa-1,5-dien-1-yl)-3-(methylamino)pent-4-en-2-one
PubChem CID90891220
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name5-(3-ethylcyclohexa-1,5-dien-1-yl)-3-(methylamino)pent-4-en-2-one
SMILESCCC1C=C(C=CC(NC)C(C)=O)C=CC1
InChIInChI=1S/C14H21NO/c1-4-12-6-5-7-13(10-12)8-9-14(15-3)11(2)16/h5,7-10,12,14-15H,4,6H2,1-3H3
InChIKeyPTXRRUGKSZGTJZ-UHFFFAOYSA-N
XLogP2.63
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(3-ethylcyclohexa-1,5-dien-1-yl)-3-(methylamino)pent-4-en-2-one?
The IUPAC name of 5-(3-ethylcyclohexa-1,5-dien-1-yl)-3-(methylamino)pent-4-en-2-one (CID 90891220) is 5-(3-ethylcyclohexa-1,5-dien-1-yl)-3-(methylamino)pent-4-en-2-one.
What is the SMILES notation for 5-(3-ethylcyclohexa-1,5-dien-1-yl)-3-(methylamino)pent-4-en-2-one?
The canonical SMILES for 5-(3-ethylcyclohexa-1,5-dien-1-yl)-3-(methylamino)pent-4-en-2-one is CCC1C=C(C=CC(NC)C(C)=O)C=CC1.
What is the InChIKey of 5-(3-ethylcyclohexa-1,5-dien-1-yl)-3-(methylamino)pent-4-en-2-one?
The InChIKey is PTXRRUGKSZGTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO/c1-4-12-6-5-7-13(10-12)8-9-14(15-3)11(2)16/h5,7-10,12,14-15H,4,6H2,1-3H3.
What are the key properties of 5-(3-ethylcyclohexa-1,5-dien-1-yl)-3-(methylamino)pent-4-en-2-one?
5-(3-ethylcyclohexa-1,5-dien-1-yl)-3-(methylamino)pent-4-en-2-one has a molecular weight of 219.33 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethylcyclohexa-1,5-dien-1-yl)-3-(methylamino)pent-4-en-2-one is sourced from PubChem (CID 90891220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).