12-(1-cyclohexylprop-1-en-2-yl)-13,19,21,27-tetramethyl-11,28-dioxa-4-azabicyclo[22.3.1]octacos-18-ene

C38H69NO2 — CID 66657245

IUPAC12-(1-cyclohexylprop-1-en-2-yl)-13,19,21,27-tetramethyl-11,28-dioxa-4-azabicyclo[22.3.1]octacos-18-ene
SMILESCC1=CCCCCC(C)C(C(C)=CC2CCCCC2)OCCCCCCNCCC2OC(CCC(C)C1)CCC2C
InChIInChI=1S/C38H69NO2/c1-30-16-10-8-11-17-33(4)38(34(5)29-35-18-12-9-13-19-35)40-27-15-7-6-14-25-39-26-24-37-32(3)21-23-36(41-37)22-20-31(2)28-30/h16,29,31-33,35-39H,6-15,17-28H2,1-5H3
InChIKeyTZHUCDKHJPSXTA-UHFFFAOYSA-N
MW571.98 g/mol
LogP10.58
Rot. Bonds2

About 12-(1-cyclohexylprop-1-en-2-yl)-13,19,21,27-tetramethyl-11,28-dioxa-4-azabicyclo[22.3.1]octacos-18-ene

12-(1-cyclohexylprop-1-en-2-yl)-13,19,21,27-tetramethyl-11,28-dioxa-4-azabicyclo[22.3.1]octacos-18-ene (PubChem CID 66657245) has the molecular formula C38H69NO2 and a molecular weight of 571.98 g/mol. Its IUPAC name is 12-(1-cyclohexylprop-1-en-2-yl)-13,19,21,27-tetramethyl-11,28-dioxa-4-azabicyclo[22.3.1]octacos-18-ene.

Molecular Properties

Compound Name12-(1-cyclohexylprop-1-en-2-yl)-13,19,21,27-tetramethyl-11,28-dioxa-4-azabicyclo[22.3.1]octacos-18-ene
PubChem CID66657245
Molecular FormulaC38H69NO2
Molecular Weight571.98 g/mol
Exact Mass571.53
IUPAC Name12-(1-cyclohexylprop-1-en-2-yl)-13,19,21,27-tetramethyl-11,28-dioxa-4-azabicyclo[22.3.1]octacos-18-ene
SMILESCC1=CCCCCC(C)C(C(C)=CC2CCCCC2)OCCCCCCNCCC2OC(CCC(C)C1)CCC2C
InChIInChI=1S/C38H69NO2/c1-30-16-10-8-11-17-33(4)38(34(5)29-35-18-12-9-13-19-35)40-27-15-7-6-14-25-39-26-24-37-32(3)21-23-36(41-37)22-20-31(2)28-30/h16,29,31-33,35-39H,6-15,17-28H2,1-5H3
InChIKeyTZHUCDKHJPSXTA-UHFFFAOYSA-N
XLogP10.58
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.98
LogP ≤ 510.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 12-(1-cyclohexylprop-1-en-2-yl)-13,19,21,27-tetramethyl-11,28-dioxa-4-azabicyclo[22.3.1]octacos-18-ene?
The IUPAC name of 12-(1-cyclohexylprop-1-en-2-yl)-13,19,21,27-tetramethyl-11,28-dioxa-4-azabicyclo[22.3.1]octacos-18-ene (CID 66657245) is 12-(1-cyclohexylprop-1-en-2-yl)-13,19,21,27-tetramethyl-11,28-dioxa-4-azabicyclo[22.3.1]octacos-18-ene.
What is the SMILES notation for 12-(1-cyclohexylprop-1-en-2-yl)-13,19,21,27-tetramethyl-11,28-dioxa-4-azabicyclo[22.3.1]octacos-18-ene?
The canonical SMILES for 12-(1-cyclohexylprop-1-en-2-yl)-13,19,21,27-tetramethyl-11,28-dioxa-4-azabicyclo[22.3.1]octacos-18-ene is CC1=CCCCCC(C)C(C(C)=CC2CCCCC2)OCCCCCCNCCC2OC(CCC(C)C1)CCC2C.
What is the InChIKey of 12-(1-cyclohexylprop-1-en-2-yl)-13,19,21,27-tetramethyl-11,28-dioxa-4-azabicyclo[22.3.1]octacos-18-ene?
The InChIKey is TZHUCDKHJPSXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H69NO2/c1-30-16-10-8-11-17-33(4)38(34(5)29-35-18-12-9-13-19-35)40-27-15-7-6-14-25-39-26-24-37-32(3)21-23-36(41-37)22-20-31(2)28-30/h16,29,31-33,35-39H,6-15,17-28H2,1-5H3.
What are the key properties of 12-(1-cyclohexylprop-1-en-2-yl)-13,19,21,27-tetramethyl-11,28-dioxa-4-azabicyclo[22.3.1]octacos-18-ene?
12-(1-cyclohexylprop-1-en-2-yl)-13,19,21,27-tetramethyl-11,28-dioxa-4-azabicyclo[22.3.1]octacos-18-ene has a molecular weight of 571.98 g/mol, XLogP of 10.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(1-cyclohexylprop-1-en-2-yl)-13,19,21,27-tetramethyl-11,28-dioxa-4-azabicyclo[22.3.1]octacos-18-ene is sourced from PubChem (CID 66657245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).