1-[3-(3,4,4-trimethylcyclohexa-1,5-dien-1-yl)oxypropyl]piperidine

C17H29NO — CID 142950424

IUPAC1-[3-(3,4,4-trimethylcyclohexa-1,5-dien-1-yl)oxypropyl]piperidine
SMILESCC1C=C(OCCCN2CCCCC2)C=CC1(C)C
InChIInChI=1S/C17H29NO/c1-15-14-16(8-9-17(15,2)3)19-13-7-12-18-10-5-4-6-11-18/h8-9,14-15H,4-7,10-13H2,1-3H3
InChIKeyMGNJDHYTXTYLQJ-UHFFFAOYSA-N
MW263.42 g/mol
LogP3.99
Rot. Bonds5

About 1-[3-(3,4,4-trimethylcyclohexa-1,5-dien-1-yl)oxypropyl]piperidine

1-[3-(3,4,4-trimethylcyclohexa-1,5-dien-1-yl)oxypropyl]piperidine (PubChem CID 142950424) has the molecular formula C17H29NO and a molecular weight of 263.42 g/mol. Its IUPAC name is 1-[3-(3,4,4-trimethylcyclohexa-1,5-dien-1-yl)oxypropyl]piperidine.

Molecular Properties

Compound Name1-[3-(3,4,4-trimethylcyclohexa-1,5-dien-1-yl)oxypropyl]piperidine
PubChem CID142950424
Molecular FormulaC17H29NO
Molecular Weight263.42 g/mol
Exact Mass263.22
IUPAC Name1-[3-(3,4,4-trimethylcyclohexa-1,5-dien-1-yl)oxypropyl]piperidine
SMILESCC1C=C(OCCCN2CCCCC2)C=CC1(C)C
InChIInChI=1S/C17H29NO/c1-15-14-16(8-9-17(15,2)3)19-13-7-12-18-10-5-4-6-11-18/h8-9,14-15H,4-7,10-13H2,1-3H3
InChIKeyMGNJDHYTXTYLQJ-UHFFFAOYSA-N
XLogP3.99
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.42
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-[3-(3,4,4-trimethylcyclohexa-1,5-dien-1-yl)oxypropyl]piperidine?
The IUPAC name of 1-[3-(3,4,4-trimethylcyclohexa-1,5-dien-1-yl)oxypropyl]piperidine (CID 142950424) is 1-[3-(3,4,4-trimethylcyclohexa-1,5-dien-1-yl)oxypropyl]piperidine.
What is the SMILES notation for 1-[3-(3,4,4-trimethylcyclohexa-1,5-dien-1-yl)oxypropyl]piperidine?
The canonical SMILES for 1-[3-(3,4,4-trimethylcyclohexa-1,5-dien-1-yl)oxypropyl]piperidine is CC1C=C(OCCCN2CCCCC2)C=CC1(C)C.
What is the InChIKey of 1-[3-(3,4,4-trimethylcyclohexa-1,5-dien-1-yl)oxypropyl]piperidine?
The InChIKey is MGNJDHYTXTYLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO/c1-15-14-16(8-9-17(15,2)3)19-13-7-12-18-10-5-4-6-11-18/h8-9,14-15H,4-7,10-13H2,1-3H3.
What are the key properties of 1-[3-(3,4,4-trimethylcyclohexa-1,5-dien-1-yl)oxypropyl]piperidine?
1-[3-(3,4,4-trimethylcyclohexa-1,5-dien-1-yl)oxypropyl]piperidine has a molecular weight of 263.42 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4,4-trimethylcyclohexa-1,5-dien-1-yl)oxypropyl]piperidine is sourced from PubChem (CID 142950424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).