2-buta-1,3-dien-2-yl-1-[3-[4-ethyl-3-[(5E,13E)-14-(3-ethylcyclohexyl)-5,13-dimethyl-8-methylidenetetradeca-5,13-dienyl]-2,6-dimethylcyclohexyl]buta-1,3-dien-2-yl]piperidine

C48H79N — CID 154993824

IUPAC2-buta-1,3-dien-2-yl-1-[3-[4-ethyl-3-[(5E,13E)-14-(3-ethylcyclohexyl)-5,13-dimethyl-8-methylidenetetradeca-5,13-dienyl]-2,6-dimethylcyclohexyl]buta-1,3-dien-2-yl]piperidine
SMILESC=CC(=C)C1CCCCN1C(=C)C(=C)C1C(C)CC(CC)C(CCCC/C(C)=C/CC(=C)CCCC/C(C)=C/C2CCCC(CC)C2)C1C
InChIInChI=1S/C48H79N/c1-12-38(7)47-28-19-20-31-49(47)42(11)40(9)48-39(8)33-45(14-3)46(41(48)10)27-18-17-23-36(5)30-29-35(4)22-15-16-24-37(6)32-44-26-21-25-43(13-2)34-44/h12,30,32,39,41,43-48H,1,4,7,9,11,13-29,31,33-34H2,2-3,5-6,8,10H3/b36-30+,37-32+
InChIKeySXHSWBNAPWVMHC-YXUNZGCYSA-N
MW670.17 g/mol
LogP14.76
Rot. Bonds20

About 2-buta-1,3-dien-2-yl-1-[3-[4-ethyl-3-[(5E,13E)-14-(3-ethylcyclohexyl)-5,13-dimethyl-8-methylidenetetradeca-5,13-dienyl]-2,6-dimethylcyclohexyl]buta-1,3-dien-2-yl]piperidine

2-buta-1,3-dien-2-yl-1-[3-[4-ethyl-3-[(5E,13E)-14-(3-ethylcyclohexyl)-5,13-dimethyl-8-methylidenetetradeca-5,13-dienyl]-2,6-dimethylcyclohexyl]buta-1,3-dien-2-yl]piperidine (PubChem CID 154993824) has the molecular formula C48H79N and a molecular weight of 670.17 g/mol. Its IUPAC name is 2-buta-1,3-dien-2-yl-1-[3-[4-ethyl-3-[(5E,13E)-14-(3-ethylcyclohexyl)-5,13-dimethyl-8-methylidenetetradeca-5,13-dienyl]-2,6-dimethylcyclohexyl]buta-1,3-dien-2-yl]piperidine.

Molecular Properties

Compound Name2-buta-1,3-dien-2-yl-1-[3-[4-ethyl-3-[(5E,13E)-14-(3-ethylcyclohexyl)-5,13-dimethyl-8-methylidenetetradeca-5,13-dienyl]-2,6-dimethylcyclohexyl]buta-1,3-dien-2-yl]piperidine
PubChem CID154993824
Molecular FormulaC48H79N
Molecular Weight670.17 g/mol
Exact Mass669.62
IUPAC Name2-buta-1,3-dien-2-yl-1-[3-[4-ethyl-3-[(5E,13E)-14-(3-ethylcyclohexyl)-5,13-dimethyl-8-methylidenetetradeca-5,13-dienyl]-2,6-dimethylcyclohexyl]buta-1,3-dien-2-yl]piperidine
SMILESC=CC(=C)C1CCCCN1C(=C)C(=C)C1C(C)CC(CC)C(CCCC/C(C)=C/CC(=C)CCCC/C(C)=C/C2CCCC(CC)C2)C1C
InChIInChI=1S/C48H79N/c1-12-38(7)47-28-19-20-31-49(47)42(11)40(9)48-39(8)33-45(14-3)46(41(48)10)27-18-17-23-36(5)30-29-35(4)22-15-16-24-37(6)32-44-26-21-25-43(13-2)34-44/h12,30,32,39,41,43-48H,1,4,7,9,11,13-29,31,33-34H2,2-3,5-6,8,10H3/b36-30+,37-32+
InChIKeySXHSWBNAPWVMHC-YXUNZGCYSA-N
XLogP14.76
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.17
LogP ≤ 514.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-buta-1,3-dien-2-yl-1-[3-[4-ethyl-3-[(5E,13E)-14-(3-ethylcyclohexyl)-5,13-dimethyl-8-methylidenetetradeca-5,13-dienyl]-2,6-dimethylcyclohexyl]buta-1,3-dien-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

Frequently Asked Questions

What is the IUPAC name of 2-buta-1,3-dien-2-yl-1-[3-[4-ethyl-3-[(5E,13E)-14-(3-ethylcyclohexyl)-5,13-dimethyl-8-methylidenetetradeca-5,13-dienyl]-2,6-dimethylcyclohexyl]buta-1,3-dien-2-yl]piperidine?
The IUPAC name of 2-buta-1,3-dien-2-yl-1-[3-[4-ethyl-3-[(5E,13E)-14-(3-ethylcyclohexyl)-5,13-dimethyl-8-methylidenetetradeca-5,13-dienyl]-2,6-dimethylcyclohexyl]buta-1,3-dien-2-yl]piperidine (CID 154993824) is 2-buta-1,3-dien-2-yl-1-[3-[4-ethyl-3-[(5E,13E)-14-(3-ethylcyclohexyl)-5,13-dimethyl-8-methylidenetetradeca-5,13-dienyl]-2,6-dimethylcyclohexyl]buta-1,3-dien-2-yl]piperidine.
What is the SMILES notation for 2-buta-1,3-dien-2-yl-1-[3-[4-ethyl-3-[(5E,13E)-14-(3-ethylcyclohexyl)-5,13-dimethyl-8-methylidenetetradeca-5,13-dienyl]-2,6-dimethylcyclohexyl]buta-1,3-dien-2-yl]piperidine?
The canonical SMILES for 2-buta-1,3-dien-2-yl-1-[3-[4-ethyl-3-[(5E,13E)-14-(3-ethylcyclohexyl)-5,13-dimethyl-8-methylidenetetradeca-5,13-dienyl]-2,6-dimethylcyclohexyl]buta-1,3-dien-2-yl]piperidine is C=CC(=C)C1CCCCN1C(=C)C(=C)C1C(C)CC(CC)C(CCCC/C(C)=C/CC(=C)CCCC/C(C)=C/C2CCCC(CC)C2)C1C.
What is the InChIKey of 2-buta-1,3-dien-2-yl-1-[3-[4-ethyl-3-[(5E,13E)-14-(3-ethylcyclohexyl)-5,13-dimethyl-8-methylidenetetradeca-5,13-dienyl]-2,6-dimethylcyclohexyl]buta-1,3-dien-2-yl]piperidine?
The InChIKey is SXHSWBNAPWVMHC-YXUNZGCYSA-N. The full InChI is InChI=1S/C48H79N/c1-12-38(7)47-28-19-20-31-49(47)42(11)40(9)48-39(8)33-45(14-3)46(41(48)10)27-18-17-23-36(5)30-29-35(4)22-15-16-24-37(6)32-44-26-21-25-43(13-2)34-44/h12,30,32,39,41,43-48H,1,4,7,9,11,13-29,31,33-34H2,2-3,5-6,8,10H3/b36-30+,37-32+.
What are the key properties of 2-buta-1,3-dien-2-yl-1-[3-[4-ethyl-3-[(5E,13E)-14-(3-ethylcyclohexyl)-5,13-dimethyl-8-methylidenetetradeca-5,13-dienyl]-2,6-dimethylcyclohexyl]buta-1,3-dien-2-yl]piperidine?
2-buta-1,3-dien-2-yl-1-[3-[4-ethyl-3-[(5E,13E)-14-(3-ethylcyclohexyl)-5,13-dimethyl-8-methylidenetetradeca-5,13-dienyl]-2,6-dimethylcyclohexyl]buta-1,3-dien-2-yl]piperidine has a molecular weight of 670.17 g/mol, XLogP of 14.76, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-buta-1,3-dien-2-yl-1-[3-[4-ethyl-3-[(5E,13E)-14-(3-ethylcyclohexyl)-5,13-dimethyl-8-methylidenetetradeca-5,13-dienyl]-2,6-dimethylcyclohexyl]buta-1,3-dien-2-yl]piperidine is sourced from PubChem (CID 154993824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).