1-(3,4,4-trimethyl-2-piperidin-1-ylcyclohexa-1,5-dien-1-yl)propan-2-one

C17H27NO — CID 70455594

IUPAC1-(3,4,4-trimethyl-2-piperidin-1-ylcyclohexa-1,5-dien-1-yl)propan-2-one
SMILESCC(=O)CC1=C(N2CCCCC2)C(C)C(C)(C)C=C1
InChIInChI=1S/C17H27NO/c1-13(19)12-15-8-9-17(3,4)14(2)16(15)18-10-6-5-7-11-18/h8-9,14H,5-7,10-12H2,1-4H3
InChIKeyPMRBIIYJHOKERP-UHFFFAOYSA-N
MW261.41 g/mol
LogP3.94
Rot. Bonds3

About 1-(3,4,4-trimethyl-2-piperidin-1-ylcyclohexa-1,5-dien-1-yl)propan-2-one

1-(3,4,4-trimethyl-2-piperidin-1-ylcyclohexa-1,5-dien-1-yl)propan-2-one (PubChem CID 70455594) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is 1-(3,4,4-trimethyl-2-piperidin-1-ylcyclohexa-1,5-dien-1-yl)propan-2-one.

Molecular Properties

Compound Name1-(3,4,4-trimethyl-2-piperidin-1-ylcyclohexa-1,5-dien-1-yl)propan-2-one
PubChem CID70455594
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC Name1-(3,4,4-trimethyl-2-piperidin-1-ylcyclohexa-1,5-dien-1-yl)propan-2-one
SMILESCC(=O)CC1=C(N2CCCCC2)C(C)C(C)(C)C=C1
InChIInChI=1S/C17H27NO/c1-13(19)12-15-8-9-17(3,4)14(2)16(15)18-10-6-5-7-11-18/h8-9,14H,5-7,10-12H2,1-4H3
InChIKeyPMRBIIYJHOKERP-UHFFFAOYSA-N
XLogP3.94
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

CID 134868292
CID 134868292
CID 70456123
CID 70456123
CID 70456447
CID 70456447
CID 142949816
CID 142949816
CID 142174100
CID 142174100
CID 143193079
CID 143193079

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4-trimethyl-2-piperidin-1-ylcyclohexa-1,5-dien-1-yl)propan-2-one?
The IUPAC name of 1-(3,4,4-trimethyl-2-piperidin-1-ylcyclohexa-1,5-dien-1-yl)propan-2-one (CID 70455594) is 1-(3,4,4-trimethyl-2-piperidin-1-ylcyclohexa-1,5-dien-1-yl)propan-2-one.
What is the SMILES notation for 1-(3,4,4-trimethyl-2-piperidin-1-ylcyclohexa-1,5-dien-1-yl)propan-2-one?
The canonical SMILES for 1-(3,4,4-trimethyl-2-piperidin-1-ylcyclohexa-1,5-dien-1-yl)propan-2-one is CC(=O)CC1=C(N2CCCCC2)C(C)C(C)(C)C=C1.
What is the InChIKey of 1-(3,4,4-trimethyl-2-piperidin-1-ylcyclohexa-1,5-dien-1-yl)propan-2-one?
The InChIKey is PMRBIIYJHOKERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO/c1-13(19)12-15-8-9-17(3,4)14(2)16(15)18-10-6-5-7-11-18/h8-9,14H,5-7,10-12H2,1-4H3.
What are the key properties of 1-(3,4,4-trimethyl-2-piperidin-1-ylcyclohexa-1,5-dien-1-yl)propan-2-one?
1-(3,4,4-trimethyl-2-piperidin-1-ylcyclohexa-1,5-dien-1-yl)propan-2-one has a molecular weight of 261.41 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,4-trimethyl-2-piperidin-1-ylcyclohexa-1,5-dien-1-yl)propan-2-one is sourced from PubChem (CID 70455594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).