2-[(4R,7R,8E,15S,16E,18E,20E)-4-[2-(3-ethylcyclohexyl)ethyl]-7,9,10,13,15,21-hexamethyl-6,12-dimethylidenetricosa-1,8,16,18,20-pentaen-2-yl]-1-(2-methylcyclohexyl)piperidine

C53H89N — CID 170264453

IUPAC2-[(4R,7R,8E,15S,16E,18E,20E)-4-[2-(3-ethylcyclohexyl)ethyl]-7,9,10,13,15,21-hexamethyl-6,12-dimethylidenetricosa-1,8,16,18,20-pentaen-2-yl]-1-(2-methylcyclohexyl)piperidine
SMILESC=C(CC(C)/C(C)=C/[C@@H](C)C(=C)C[C@@H](CCC1CCCC(CC)C1)CC(=C)C1CCCCN1C1CCCCC1C)C(C)C[C@H](C)/C=C/C=C/C=C(\C)CC
InChIInChI=1S/C53H89N/c1-13-39(3)23-16-15-17-24-40(4)33-42(6)43(7)34-44(8)45(9)35-46(10)47(11)36-51(31-30-50-27-22-26-49(14-2)38-50)37-48(12)53-29-20-21-32-54(53)52-28-19-18-25-41(52)5/h15-17,23-24,35,40-42,44,46,49-53H,7,11-14,18-22,25-34,36-38H2,1-6,8-10H3/b16-15+,24-17+,39-23+,45-35+/t40-,41?,42?,44?,46-,49?,50?,51-,52?,53?/m1/s1
InChIKeyTWGHHKHQWFDHIX-PEAFEVDGSA-N
MW740.30 g/mol
LogP16.22
Rot. Bonds22

About 2-[(4R,7R,8E,15S,16E,18E,20E)-4-[2-(3-ethylcyclohexyl)ethyl]-7,9,10,13,15,21-hexamethyl-6,12-dimethylidenetricosa-1,8,16,18,20-pentaen-2-yl]-1-(2-methylcyclohexyl)piperidine

2-[(4R,7R,8E,15S,16E,18E,20E)-4-[2-(3-ethylcyclohexyl)ethyl]-7,9,10,13,15,21-hexamethyl-6,12-dimethylidenetricosa-1,8,16,18,20-pentaen-2-yl]-1-(2-methylcyclohexyl)piperidine (PubChem CID 170264453) has the molecular formula C53H89N and a molecular weight of 740.30 g/mol. Its IUPAC name is 2-[(4R,7R,8E,15S,16E,18E,20E)-4-[2-(3-ethylcyclohexyl)ethyl]-7,9,10,13,15,21-hexamethyl-6,12-dimethylidenetricosa-1,8,16,18,20-pentaen-2-yl]-1-(2-methylcyclohexyl)piperidine.

Molecular Properties

Compound Name2-[(4R,7R,8E,15S,16E,18E,20E)-4-[2-(3-ethylcyclohexyl)ethyl]-7,9,10,13,15,21-hexamethyl-6,12-dimethylidenetricosa-1,8,16,18,20-pentaen-2-yl]-1-(2-methylcyclohexyl)piperidine
PubChem CID170264453
Molecular FormulaC53H89N
Molecular Weight740.30 g/mol
Exact Mass739.70
IUPAC Name2-[(4R,7R,8E,15S,16E,18E,20E)-4-[2-(3-ethylcyclohexyl)ethyl]-7,9,10,13,15,21-hexamethyl-6,12-dimethylidenetricosa-1,8,16,18,20-pentaen-2-yl]-1-(2-methylcyclohexyl)piperidine
SMILESC=C(CC(C)/C(C)=C/[C@@H](C)C(=C)C[C@@H](CCC1CCCC(CC)C1)CC(=C)C1CCCCN1C1CCCCC1C)C(C)C[C@H](C)/C=C/C=C/C=C(\C)CC
InChIInChI=1S/C53H89N/c1-13-39(3)23-16-15-17-24-40(4)33-42(6)43(7)34-44(8)45(9)35-46(10)47(11)36-51(31-30-50-27-22-26-49(14-2)38-50)37-48(12)53-29-20-21-32-54(53)52-28-19-18-25-41(52)5/h15-17,23-24,35,40-42,44,46,49-53H,7,11-14,18-22,25-34,36-38H2,1-6,8-10H3/b16-15+,24-17+,39-23+,45-35+/t40-,41?,42?,44?,46-,49?,50?,51-,52?,53?/m1/s1
InChIKeyTWGHHKHQWFDHIX-PEAFEVDGSA-N
XLogP16.22
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.30
LogP ≤ 516.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[(4R,7R,8E,15S,16E,18E,20E)-4-[2-(3-ethylcyclohexyl)ethyl]-7,9,10,13,15,21-hexamethyl-6,12-dimethylidenetricosa-1,8,16,18,20-pentaen-2-yl]-1-(2-methylcyclohexyl)piperidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4R,7R,8E,15S,16E,18E,20E)-4-[2-(3-ethylcyclohexyl)ethyl]-7,9,10,13,15,21-hexamethyl-6,12-dimethylidenetricosa-1,8,16,18,20-pentaen-2-yl]-1-(2-methylcyclohexyl)piperidine?
The IUPAC name of 2-[(4R,7R,8E,15S,16E,18E,20E)-4-[2-(3-ethylcyclohexyl)ethyl]-7,9,10,13,15,21-hexamethyl-6,12-dimethylidenetricosa-1,8,16,18,20-pentaen-2-yl]-1-(2-methylcyclohexyl)piperidine (CID 170264453) is 2-[(4R,7R,8E,15S,16E,18E,20E)-4-[2-(3-ethylcyclohexyl)ethyl]-7,9,10,13,15,21-hexamethyl-6,12-dimethylidenetricosa-1,8,16,18,20-pentaen-2-yl]-1-(2-methylcyclohexyl)piperidine.
What is the SMILES notation for 2-[(4R,7R,8E,15S,16E,18E,20E)-4-[2-(3-ethylcyclohexyl)ethyl]-7,9,10,13,15,21-hexamethyl-6,12-dimethylidenetricosa-1,8,16,18,20-pentaen-2-yl]-1-(2-methylcyclohexyl)piperidine?
The canonical SMILES for 2-[(4R,7R,8E,15S,16E,18E,20E)-4-[2-(3-ethylcyclohexyl)ethyl]-7,9,10,13,15,21-hexamethyl-6,12-dimethylidenetricosa-1,8,16,18,20-pentaen-2-yl]-1-(2-methylcyclohexyl)piperidine is C=C(CC(C)/C(C)=C/[C@@H](C)C(=C)C[C@@H](CCC1CCCC(CC)C1)CC(=C)C1CCCCN1C1CCCCC1C)C(C)C[C@H](C)/C=C/C=C/C=C(\C)CC.
What is the InChIKey of 2-[(4R,7R,8E,15S,16E,18E,20E)-4-[2-(3-ethylcyclohexyl)ethyl]-7,9,10,13,15,21-hexamethyl-6,12-dimethylidenetricosa-1,8,16,18,20-pentaen-2-yl]-1-(2-methylcyclohexyl)piperidine?
The InChIKey is TWGHHKHQWFDHIX-PEAFEVDGSA-N. The full InChI is InChI=1S/C53H89N/c1-13-39(3)23-16-15-17-24-40(4)33-42(6)43(7)34-44(8)45(9)35-46(10)47(11)36-51(31-30-50-27-22-26-49(14-2)38-50)37-48(12)53-29-20-21-32-54(53)52-28-19-18-25-41(52)5/h15-17,23-24,35,40-42,44,46,49-53H,7,11-14,18-22,25-34,36-38H2,1-6,8-10H3/b16-15+,24-17+,39-23+,45-35+/t40-,41?,42?,44?,46-,49?,50?,51-,52?,53?/m1/s1.
What are the key properties of 2-[(4R,7R,8E,15S,16E,18E,20E)-4-[2-(3-ethylcyclohexyl)ethyl]-7,9,10,13,15,21-hexamethyl-6,12-dimethylidenetricosa-1,8,16,18,20-pentaen-2-yl]-1-(2-methylcyclohexyl)piperidine?
2-[(4R,7R,8E,15S,16E,18E,20E)-4-[2-(3-ethylcyclohexyl)ethyl]-7,9,10,13,15,21-hexamethyl-6,12-dimethylidenetricosa-1,8,16,18,20-pentaen-2-yl]-1-(2-methylcyclohexyl)piperidine has a molecular weight of 740.30 g/mol, XLogP of 16.22, 22 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,7R,8E,15S,16E,18E,20E)-4-[2-(3-ethylcyclohexyl)ethyl]-7,9,10,13,15,21-hexamethyl-6,12-dimethylidenetricosa-1,8,16,18,20-pentaen-2-yl]-1-(2-methylcyclohexyl)piperidine is sourced from PubChem (CID 170264453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).