[3-methyl-7-(3-piperidin-1-ylpropoxy)cyclohepta-1,4,6-trien-1-yl]methanol

C17H27NO2 — CID 142014210

IUPAC[3-methyl-7-(3-piperidin-1-ylpropoxy)cyclohepta-1,4,6-trien-1-yl]methanol
SMILESCC1C=CC=C(OCCCN2CCCCC2)C(CO)=C1
InChIInChI=1S/C17H27NO2/c1-15-7-5-8-17(16(13-15)14-19)20-12-6-11-18-9-3-2-4-10-18/h5,7-8,13,15,19H,2-4,6,9-12,14H2,1H3
InChIKeyHPCVDBCPUZYKNL-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.89
Rot. Bonds6

About [3-methyl-7-(3-piperidin-1-ylpropoxy)cyclohepta-1,4,6-trien-1-yl]methanol

[3-methyl-7-(3-piperidin-1-ylpropoxy)cyclohepta-1,4,6-trien-1-yl]methanol (PubChem CID 142014210) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is [3-methyl-7-(3-piperidin-1-ylpropoxy)cyclohepta-1,4,6-trien-1-yl]methanol.

Molecular Properties

Compound Name[3-methyl-7-(3-piperidin-1-ylpropoxy)cyclohepta-1,4,6-trien-1-yl]methanol
PubChem CID142014210
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name[3-methyl-7-(3-piperidin-1-ylpropoxy)cyclohepta-1,4,6-trien-1-yl]methanol
SMILESCC1C=CC=C(OCCCN2CCCCC2)C(CO)=C1
InChIInChI=1S/C17H27NO2/c1-15-7-5-8-17(16(13-15)14-19)20-12-6-11-18-9-3-2-4-10-18/h5,7-8,13,15,19H,2-4,6,9-12,14H2,1H3
InChIKeyHPCVDBCPUZYKNL-UHFFFAOYSA-N
XLogP2.89
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-7-(3-piperidin-1-ylpropoxy)cyclohepta-1,4,6-trien-1-yl]methanol?
The IUPAC name of [3-methyl-7-(3-piperidin-1-ylpropoxy)cyclohepta-1,4,6-trien-1-yl]methanol (CID 142014210) is [3-methyl-7-(3-piperidin-1-ylpropoxy)cyclohepta-1,4,6-trien-1-yl]methanol.
What is the SMILES notation for [3-methyl-7-(3-piperidin-1-ylpropoxy)cyclohepta-1,4,6-trien-1-yl]methanol?
The canonical SMILES for [3-methyl-7-(3-piperidin-1-ylpropoxy)cyclohepta-1,4,6-trien-1-yl]methanol is CC1C=CC=C(OCCCN2CCCCC2)C(CO)=C1.
What is the InChIKey of [3-methyl-7-(3-piperidin-1-ylpropoxy)cyclohepta-1,4,6-trien-1-yl]methanol?
The InChIKey is HPCVDBCPUZYKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-15-7-5-8-17(16(13-15)14-19)20-12-6-11-18-9-3-2-4-10-18/h5,7-8,13,15,19H,2-4,6,9-12,14H2,1H3.
What are the key properties of [3-methyl-7-(3-piperidin-1-ylpropoxy)cyclohepta-1,4,6-trien-1-yl]methanol?
[3-methyl-7-(3-piperidin-1-ylpropoxy)cyclohepta-1,4,6-trien-1-yl]methanol has a molecular weight of 277.41 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-7-(3-piperidin-1-ylpropoxy)cyclohepta-1,4,6-trien-1-yl]methanol is sourced from PubChem (CID 142014210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).