4-[3,5-dimethyl-5-(5-methyloct-5-en-2-yl)-6-(2-methylpropylidene)oxepan-2-yl]piperidine

C26H47NO — CID 123239648

IUPAC4-[3,5-dimethyl-5-(5-methyloct-5-en-2-yl)-6-(2-methylpropylidene)oxepan-2-yl]piperidine
SMILESCCC=C(C)CCC(C)C1(C)CC(C)C(C2CCNCC2)OCC1=CC(C)C
InChIInChI=1S/C26H47NO/c1-8-9-20(4)10-11-22(6)26(7)17-21(5)25(23-12-14-27-15-13-23)28-18-24(26)16-19(2)3/h9,16,19,21-23,25,27H,8,10-15,17-18H2,1-7H3
InChIKeyADENZKQALLCTMI-UHFFFAOYSA-N
MW389.67 g/mol
LogP6.77
Rot. Bonds7

About 4-[3,5-dimethyl-5-(5-methyloct-5-en-2-yl)-6-(2-methylpropylidene)oxepan-2-yl]piperidine

4-[3,5-dimethyl-5-(5-methyloct-5-en-2-yl)-6-(2-methylpropylidene)oxepan-2-yl]piperidine (PubChem CID 123239648) has the molecular formula C26H47NO and a molecular weight of 389.67 g/mol. Its IUPAC name is 4-[3,5-dimethyl-5-(5-methyloct-5-en-2-yl)-6-(2-methylpropylidene)oxepan-2-yl]piperidine.

Molecular Properties

Compound Name4-[3,5-dimethyl-5-(5-methyloct-5-en-2-yl)-6-(2-methylpropylidene)oxepan-2-yl]piperidine
PubChem CID123239648
Molecular FormulaC26H47NO
Molecular Weight389.67 g/mol
Exact Mass389.37
IUPAC Name4-[3,5-dimethyl-5-(5-methyloct-5-en-2-yl)-6-(2-methylpropylidene)oxepan-2-yl]piperidine
SMILESCCC=C(C)CCC(C)C1(C)CC(C)C(C2CCNCC2)OCC1=CC(C)C
InChIInChI=1S/C26H47NO/c1-8-9-20(4)10-11-22(6)26(7)17-21(5)25(23-12-14-27-15-13-23)28-18-24(26)16-19(2)3/h9,16,19,21-23,25,27H,8,10-15,17-18H2,1-7H3
InChIKeyADENZKQALLCTMI-UHFFFAOYSA-N
XLogP6.77
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.67
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[3,5-dimethyl-5-(5-methyloct-5-en-2-yl)-6-(2-methylpropylidene)oxepan-2-yl]piperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(7-Methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,14-tetraenyl)piperidine
CID 53917034
N-butyl-2-methyl-3-[2-[[(4Z)-1-methyl-6-(2-methylbutyl)-3-bicyclo[5.4.1]dodec-4-enyl]oxy]ethyl]heptan-2-amine
CID 135143462
4-[2-[(2S,7R)-2,7-dimethyl-2,3,6,7-tetrahydrooxepin-4-yl]ethyl]-4-methylpiperidine
CID 156519250
(Z,3S)-N-methyl-3-[(6S)-6-methyloctan-4-yl]oxy-7-[(3S,4S)-3-methylpiperidin-4-yl]non-7-en-1-amine
CID 163970162
2-{6,6-Dimethylbicyclo[3.1.1]hept-2-en-2-yl}morpholine
CID 165628010

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-dimethyl-5-(5-methyloct-5-en-2-yl)-6-(2-methylpropylidene)oxepan-2-yl]piperidine?
The IUPAC name of 4-[3,5-dimethyl-5-(5-methyloct-5-en-2-yl)-6-(2-methylpropylidene)oxepan-2-yl]piperidine (CID 123239648) is 4-[3,5-dimethyl-5-(5-methyloct-5-en-2-yl)-6-(2-methylpropylidene)oxepan-2-yl]piperidine.
What is the SMILES notation for 4-[3,5-dimethyl-5-(5-methyloct-5-en-2-yl)-6-(2-methylpropylidene)oxepan-2-yl]piperidine?
The canonical SMILES for 4-[3,5-dimethyl-5-(5-methyloct-5-en-2-yl)-6-(2-methylpropylidene)oxepan-2-yl]piperidine is CCC=C(C)CCC(C)C1(C)CC(C)C(C2CCNCC2)OCC1=CC(C)C.
What is the InChIKey of 4-[3,5-dimethyl-5-(5-methyloct-5-en-2-yl)-6-(2-methylpropylidene)oxepan-2-yl]piperidine?
The InChIKey is ADENZKQALLCTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47NO/c1-8-9-20(4)10-11-22(6)26(7)17-21(5)25(23-12-14-27-15-13-23)28-18-24(26)16-19(2)3/h9,16,19,21-23,25,27H,8,10-15,17-18H2,1-7H3.
What are the key properties of 4-[3,5-dimethyl-5-(5-methyloct-5-en-2-yl)-6-(2-methylpropylidene)oxepan-2-yl]piperidine?
4-[3,5-dimethyl-5-(5-methyloct-5-en-2-yl)-6-(2-methylpropylidene)oxepan-2-yl]piperidine has a molecular weight of 389.67 g/mol, XLogP of 6.77, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-dimethyl-5-(5-methyloct-5-en-2-yl)-6-(2-methylpropylidene)oxepan-2-yl]piperidine is sourced from PubChem (CID 123239648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).