1-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]piperidine

C15H25NO — CID 164736932

IUPAC1-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]piperidine
SMILESC[C@@H]1C=C(OCCN2CCCCC2)C=C[C@@H]1C
InChIInChI=1S/C15H25NO/c1-13-6-7-15(12-14(13)2)17-11-10-16-8-4-3-5-9-16/h6-7,12-14H,3-5,8-11H2,1-2H3/t13-,14+/m0/s1
InChIKeyBUCOCWAQFFUVED-UONOGXRCSA-N
MW235.37 g/mol
LogP3.21
Rot. Bonds4

About 1-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]piperidine

1-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]piperidine (PubChem CID 164736932) has the molecular formula C15H25NO and a molecular weight of 235.37 g/mol. Its IUPAC name is 1-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]piperidine.

Molecular Properties

Compound Name1-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]piperidine
PubChem CID164736932
Molecular FormulaC15H25NO
Molecular Weight235.37 g/mol
Exact Mass235.19
IUPAC Name1-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]piperidine
SMILESC[C@@H]1C=C(OCCN2CCCCC2)C=C[C@@H]1C
InChIInChI=1S/C15H25NO/c1-13-6-7-15(12-14(13)2)17-11-10-16-8-4-3-5-9-16/h6-7,12-14H,3-5,8-11H2,1-2H3/t13-,14+/m0/s1
InChIKeyBUCOCWAQFFUVED-UONOGXRCSA-N
XLogP3.21
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]piperidine?
The IUPAC name of 1-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]piperidine (CID 164736932) is 1-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]piperidine.
What is the SMILES notation for 1-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]piperidine?
The canonical SMILES for 1-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]piperidine is C[C@@H]1C=C(OCCN2CCCCC2)C=C[C@@H]1C.
What is the InChIKey of 1-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]piperidine?
The InChIKey is BUCOCWAQFFUVED-UONOGXRCSA-N. The full InChI is InChI=1S/C15H25NO/c1-13-6-7-15(12-14(13)2)17-11-10-16-8-4-3-5-9-16/h6-7,12-14H,3-5,8-11H2,1-2H3/t13-,14+/m0/s1.
What are the key properties of 1-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]piperidine?
1-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]piperidine has a molecular weight of 235.37 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]piperidine is sourced from PubChem (CID 164736932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).