4-(4-methyl-4-propylcyclohexa-1,5-dien-1-yl)-1-(propan-2-ylamino)butan-2-one

C17H29NO — CID 166837845

IUPAC4-(4-methyl-4-propylcyclohexa-1,5-dien-1-yl)-1-(propan-2-ylamino)butan-2-one
SMILESCCCC1(C)C=CC(CCC(=O)CNC(C)C)=CC1
InChIInChI=1S/C17H29NO/c1-5-10-17(4)11-8-15(9-12-17)6-7-16(19)13-18-14(2)3/h8-9,11,14,18H,5-7,10,12-13H2,1-4H3
InChIKeyJGUCBPSJVOWVHX-UHFFFAOYSA-N
MW263.42 g/mol
LogP4.03
Rot. Bonds8

About 4-(4-methyl-4-propylcyclohexa-1,5-dien-1-yl)-1-(propan-2-ylamino)butan-2-one

4-(4-methyl-4-propylcyclohexa-1,5-dien-1-yl)-1-(propan-2-ylamino)butan-2-one (PubChem CID 166837845) has the molecular formula C17H29NO and a molecular weight of 263.42 g/mol. Its IUPAC name is 4-(4-methyl-4-propylcyclohexa-1,5-dien-1-yl)-1-(propan-2-ylamino)butan-2-one.

Molecular Properties

Compound Name4-(4-methyl-4-propylcyclohexa-1,5-dien-1-yl)-1-(propan-2-ylamino)butan-2-one
PubChem CID166837845
Molecular FormulaC17H29NO
Molecular Weight263.42 g/mol
Exact Mass263.22
IUPAC Name4-(4-methyl-4-propylcyclohexa-1,5-dien-1-yl)-1-(propan-2-ylamino)butan-2-one
SMILESCCCC1(C)C=CC(CCC(=O)CNC(C)C)=CC1
InChIInChI=1S/C17H29NO/c1-5-10-17(4)11-8-15(9-12-17)6-7-16(19)13-18-14(2)3/h8-9,11,14,18H,5-7,10,12-13H2,1-4H3
InChIKeyJGUCBPSJVOWVHX-UHFFFAOYSA-N
XLogP4.03
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.42
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-4-propylcyclohexa-1,5-dien-1-yl)-1-(propan-2-ylamino)butan-2-one?
The IUPAC name of 4-(4-methyl-4-propylcyclohexa-1,5-dien-1-yl)-1-(propan-2-ylamino)butan-2-one (CID 166837845) is 4-(4-methyl-4-propylcyclohexa-1,5-dien-1-yl)-1-(propan-2-ylamino)butan-2-one.
What is the SMILES notation for 4-(4-methyl-4-propylcyclohexa-1,5-dien-1-yl)-1-(propan-2-ylamino)butan-2-one?
The canonical SMILES for 4-(4-methyl-4-propylcyclohexa-1,5-dien-1-yl)-1-(propan-2-ylamino)butan-2-one is CCCC1(C)C=CC(CCC(=O)CNC(C)C)=CC1.
What is the InChIKey of 4-(4-methyl-4-propylcyclohexa-1,5-dien-1-yl)-1-(propan-2-ylamino)butan-2-one?
The InChIKey is JGUCBPSJVOWVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO/c1-5-10-17(4)11-8-15(9-12-17)6-7-16(19)13-18-14(2)3/h8-9,11,14,18H,5-7,10,12-13H2,1-4H3.
What are the key properties of 4-(4-methyl-4-propylcyclohexa-1,5-dien-1-yl)-1-(propan-2-ylamino)butan-2-one?
4-(4-methyl-4-propylcyclohexa-1,5-dien-1-yl)-1-(propan-2-ylamino)butan-2-one has a molecular weight of 263.42 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-4-propylcyclohexa-1,5-dien-1-yl)-1-(propan-2-ylamino)butan-2-one is sourced from PubChem (CID 166837845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).