1-tert-butyl-4-(3-methylcyclohexa-1,5-dien-1-yl)oxypiperidine

C16H27NO — CID 146201419

IUPAC1-tert-butyl-4-(3-methylcyclohexa-1,5-dien-1-yl)oxypiperidine
SMILESCC1C=C(OC2CCN(C(C)(C)C)CC2)C=CC1
InChIInChI=1S/C16H27NO/c1-13-6-5-7-15(12-13)18-14-8-10-17(11-9-14)16(2,3)4/h5,7,12-14H,6,8-11H2,1-4H3
InChIKeyCUWSNVIXENFGLG-UHFFFAOYSA-N
MW249.40 g/mol
LogP3.75
Rot. Bonds2

About 1-tert-butyl-4-(3-methylcyclohexa-1,5-dien-1-yl)oxypiperidine

1-tert-butyl-4-(3-methylcyclohexa-1,5-dien-1-yl)oxypiperidine (PubChem CID 146201419) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is 1-tert-butyl-4-(3-methylcyclohexa-1,5-dien-1-yl)oxypiperidine.

Molecular Properties

Compound Name1-tert-butyl-4-(3-methylcyclohexa-1,5-dien-1-yl)oxypiperidine
PubChem CID146201419
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name1-tert-butyl-4-(3-methylcyclohexa-1,5-dien-1-yl)oxypiperidine
SMILESCC1C=C(OC2CCN(C(C)(C)C)CC2)C=CC1
InChIInChI=1S/C16H27NO/c1-13-6-5-7-15(12-13)18-14-8-10-17(11-9-14)16(2,3)4/h5,7,12-14H,6,8-11H2,1-4H3
InChIKeyCUWSNVIXENFGLG-UHFFFAOYSA-N
XLogP3.75
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(3-methylcyclohexa-1,5-dien-1-yl)oxypiperidine?
The IUPAC name of 1-tert-butyl-4-(3-methylcyclohexa-1,5-dien-1-yl)oxypiperidine (CID 146201419) is 1-tert-butyl-4-(3-methylcyclohexa-1,5-dien-1-yl)oxypiperidine.
What is the SMILES notation for 1-tert-butyl-4-(3-methylcyclohexa-1,5-dien-1-yl)oxypiperidine?
The canonical SMILES for 1-tert-butyl-4-(3-methylcyclohexa-1,5-dien-1-yl)oxypiperidine is CC1C=C(OC2CCN(C(C)(C)C)CC2)C=CC1.
What is the InChIKey of 1-tert-butyl-4-(3-methylcyclohexa-1,5-dien-1-yl)oxypiperidine?
The InChIKey is CUWSNVIXENFGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-13-6-5-7-15(12-13)18-14-8-10-17(11-9-14)16(2,3)4/h5,7,12-14H,6,8-11H2,1-4H3.
What are the key properties of 1-tert-butyl-4-(3-methylcyclohexa-1,5-dien-1-yl)oxypiperidine?
1-tert-butyl-4-(3-methylcyclohexa-1,5-dien-1-yl)oxypiperidine has a molecular weight of 249.40 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(3-methylcyclohexa-1,5-dien-1-yl)oxypiperidine is sourced from PubChem (CID 146201419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).