ethyl 7-[[5-hydroxy-5-(1-propylcyclobutyl)pent-2-enyl]-methylsulfonylamino]heptanoate

C22H41NO5S — CID 67101396

IUPACethyl 7-[[5-hydroxy-5-(1-propylcyclobutyl)pent-2-enyl]-methylsulfonylamino]heptanoate
SMILESCCCC1(C(O)CC=CCN(CCCCCCC(=O)OCC)S(C)(=O)=O)CCC1
InChIInChI=1S/C22H41NO5S/c1-4-15-22(16-12-17-22)20(24)13-9-11-19-23(29(3,26)27)18-10-7-6-8-14-21(25)28-5-2/h9,11,20,24H,4-8,10,12-19H2,1-3H3
InChIKeyMJTSSXZLLBLYMZ-UHFFFAOYSA-N
MW431.64 g/mol
LogP4.04
Rot. Bonds16

About ethyl 7-[[5-hydroxy-5-(1-propylcyclobutyl)pent-2-enyl]-methylsulfonylamino]heptanoate

ethyl 7-[[5-hydroxy-5-(1-propylcyclobutyl)pent-2-enyl]-methylsulfonylamino]heptanoate (PubChem CID 67101396) has the molecular formula C22H41NO5S and a molecular weight of 431.64 g/mol. Its IUPAC name is ethyl 7-[[5-hydroxy-5-(1-propylcyclobutyl)pent-2-enyl]-methylsulfonylamino]heptanoate.

Molecular Properties

Compound Nameethyl 7-[[5-hydroxy-5-(1-propylcyclobutyl)pent-2-enyl]-methylsulfonylamino]heptanoate
PubChem CID67101396
Molecular FormulaC22H41NO5S
Molecular Weight431.64 g/mol
Exact Mass431.27
IUPAC Nameethyl 7-[[5-hydroxy-5-(1-propylcyclobutyl)pent-2-enyl]-methylsulfonylamino]heptanoate
SMILESCCCC1(C(O)CC=CCN(CCCCCCC(=O)OCC)S(C)(=O)=O)CCC1
InChIInChI=1S/C22H41NO5S/c1-4-15-22(16-12-17-22)20(24)13-9-11-19-23(29(3,26)27)18-10-7-6-8-14-21(25)28-5-2/h9,11,20,24H,4-8,10,12-19H2,1-3H3
InChIKeyMJTSSXZLLBLYMZ-UHFFFAOYSA-N
XLogP4.04
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.64
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 7-[[(E,4S)-4-hydroxy-5-[3-(methoxymethyl)phenyl]pent-2-enyl]-methylsulfonylamino]heptanoate
CID 56834434
diethyl icosanedioate
CID 5058538
ethyl 7-(dimethylamino)heptanoate
CID 170069476
ethyl undecanoate
CID 12327
pentakis(ethyl octanoate);hexane
CID 173194775
ethyl tetradecanoate
CID 89052756
CID 87572227
CID 87572227
ethyl 7-[bis(prop-2-enyl)amino]heptanoate
CID 15467062
diethyl hexanedioate
CID 160747628
ethyl 7-[methylsulfonyl-[[4-(2-phenylethyl)phenyl]methyl]amino]heptanoate
CID 54147844
ethyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 6437405
ethyl 7-[(4-hydroxy-5-pyrimidin-5-yloxypentyl)-methylsulfonylamino]heptanoate
CID 21401570

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[[5-hydroxy-5-(1-propylcyclobutyl)pent-2-enyl]-methylsulfonylamino]heptanoate?
The IUPAC name of ethyl 7-[[5-hydroxy-5-(1-propylcyclobutyl)pent-2-enyl]-methylsulfonylamino]heptanoate (CID 67101396) is ethyl 7-[[5-hydroxy-5-(1-propylcyclobutyl)pent-2-enyl]-methylsulfonylamino]heptanoate.
What is the SMILES notation for ethyl 7-[[5-hydroxy-5-(1-propylcyclobutyl)pent-2-enyl]-methylsulfonylamino]heptanoate?
The canonical SMILES for ethyl 7-[[5-hydroxy-5-(1-propylcyclobutyl)pent-2-enyl]-methylsulfonylamino]heptanoate is CCCC1(C(O)CC=CCN(CCCCCCC(=O)OCC)S(C)(=O)=O)CCC1.
What is the InChIKey of ethyl 7-[[5-hydroxy-5-(1-propylcyclobutyl)pent-2-enyl]-methylsulfonylamino]heptanoate?
The InChIKey is MJTSSXZLLBLYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41NO5S/c1-4-15-22(16-12-17-22)20(24)13-9-11-19-23(29(3,26)27)18-10-7-6-8-14-21(25)28-5-2/h9,11,20,24H,4-8,10,12-19H2,1-3H3.
What are the key properties of ethyl 7-[[5-hydroxy-5-(1-propylcyclobutyl)pent-2-enyl]-methylsulfonylamino]heptanoate?
ethyl 7-[[5-hydroxy-5-(1-propylcyclobutyl)pent-2-enyl]-methylsulfonylamino]heptanoate has a molecular weight of 431.64 g/mol, XLogP of 4.04, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[[5-hydroxy-5-(1-propylcyclobutyl)pent-2-enyl]-methylsulfonylamino]heptanoate is sourced from PubChem (CID 67101396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).