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

C16H27NO — CID 164977407

IUPAC4-[3-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxypropyl]piperidine
SMILESC[C@@H]1C=C(OCCCC2CCNCC2)C=C[C@@H]1C
InChIInChI=1S/C16H27NO/c1-13-5-6-16(12-14(13)2)18-11-3-4-15-7-9-17-10-8-15/h5-6,12-15,17H,3-4,7-11H2,1-2H3/t13-,14+/m0/s1
InChIKeyFPWFSHDYYYTWHQ-UONOGXRCSA-N
MW249.40 g/mol
LogP3.51
Rot. Bonds5

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

4-[3-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxypropyl]piperidine (PubChem CID 164977407) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is 4-[3-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxypropyl]piperidine.

Molecular Properties

Compound Name4-[3-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxypropyl]piperidine
PubChem CID164977407
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name4-[3-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxypropyl]piperidine
SMILESC[C@@H]1C=C(OCCCC2CCNCC2)C=C[C@@H]1C
InChIInChI=1S/C16H27NO/c1-13-5-6-16(12-14(13)2)18-11-3-4-15-7-9-17-10-8-15/h5-6,12-15,17H,3-4,7-11H2,1-2H3/t13-,14+/m0/s1
InChIKeyFPWFSHDYYYTWHQ-UONOGXRCSA-N
XLogP3.51
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.51
H-Bond Donors ≤ 51
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]piperidine?
The IUPAC name of 4-[3-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxypropyl]piperidine (CID 164977407) is 4-[3-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxypropyl]piperidine.
What is the SMILES notation for 4-[3-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxypropyl]piperidine?
The canonical SMILES for 4-[3-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxypropyl]piperidine is C[C@@H]1C=C(OCCCC2CCNCC2)C=C[C@@H]1C.
What is the InChIKey of 4-[3-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxypropyl]piperidine?
The InChIKey is FPWFSHDYYYTWHQ-UONOGXRCSA-N. The full InChI is InChI=1S/C16H27NO/c1-13-5-6-16(12-14(13)2)18-11-3-4-15-7-9-17-10-8-15/h5-6,12-15,17H,3-4,7-11H2,1-2H3/t13-,14+/m0/s1.
What are the key properties of 4-[3-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxypropyl]piperidine?
4-[3-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxypropyl]piperidine has a molecular weight of 249.40 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 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]piperidine is sourced from PubChem (CID 164977407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).