4-[3-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxypropyl]-1-methylpiperidine

C17H29NO — CID 165029255

IUPAC4-[3-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxypropyl]-1-methylpiperidine
SMILESC[C@@H]1C=C(OCCCC2CCN(C)CC2)C=C[C@@H]1C
InChIInChI=1S/C17H29NO/c1-14-6-7-17(13-15(14)2)19-12-4-5-16-8-10-18(3)11-9-16/h6-7,13-16H,4-5,8-12H2,1-3H3/t14-,15+/m0/s1
InChIKeyUQVYZOCHOKSYDM-LSDHHAIUSA-N
MW263.43 g/mol
LogP3.85
Rot. Bonds5

About 4-[3-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxypropyl]-1-methylpiperidine

4-[3-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxypropyl]-1-methylpiperidine (PubChem CID 165029255) has the molecular formula C17H29NO and a molecular weight of 263.43 g/mol. Its IUPAC name is 4-[3-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxypropyl]-1-methylpiperidine.

Molecular Properties

Compound Name4-[3-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxypropyl]-1-methylpiperidine
PubChem CID165029255
Molecular FormulaC17H29NO
Molecular Weight263.43 g/mol
Exact Mass263.22
IUPAC Name4-[3-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxypropyl]-1-methylpiperidine
SMILESC[C@@H]1C=C(OCCCC2CCN(C)CC2)C=C[C@@H]1C
InChIInChI=1S/C17H29NO/c1-14-6-7-17(13-15(14)2)19-12-4-5-16-8-10-18(3)11-9-16/h6-7,13-16H,4-5,8-12H2,1-3H3/t14-,15+/m0/s1
InChIKeyUQVYZOCHOKSYDM-LSDHHAIUSA-N
XLogP3.85
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.43
LogP ≤ 53.85
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 4-[3-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxypropyl]-1-methylpiperidine?
The IUPAC name of 4-[3-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxypropyl]-1-methylpiperidine (CID 165029255) is 4-[3-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxypropyl]-1-methylpiperidine.
What is the SMILES notation for 4-[3-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxypropyl]-1-methylpiperidine?
The canonical SMILES for 4-[3-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxypropyl]-1-methylpiperidine is C[C@@H]1C=C(OCCCC2CCN(C)CC2)C=C[C@@H]1C.
What is the InChIKey of 4-[3-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxypropyl]-1-methylpiperidine?
The InChIKey is UQVYZOCHOKSYDM-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H29NO/c1-14-6-7-17(13-15(14)2)19-12-4-5-16-8-10-18(3)11-9-16/h6-7,13-16H,4-5,8-12H2,1-3H3/t14-,15+/m0/s1.
What are the key properties of 4-[3-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxypropyl]-1-methylpiperidine?
4-[3-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxypropyl]-1-methylpiperidine has a molecular weight of 263.43 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxypropyl]-1-methylpiperidine is sourced from PubChem (CID 165029255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).