2-ethylhexyl 3-[4-methoxy-3-[2-methoxy-4-(2-methoxyiminopropyl)-5-oxocyclopenten-1-yl]phenyl]sulfanylpropanoate

C28H41NO6S — CID 142401762

IUPAC2-ethylhexyl 3-[4-methoxy-3-[2-methoxy-4-(2-methoxyiminopropyl)-5-oxocyclopenten-1-yl]phenyl]sulfanylpropanoate
SMILESCCCCC(CC)COC(=O)CCSc1ccc(OC)c(C2=C(OC)CC(CC(C)=NOC)C2=O)c1
InChIInChI=1S/C28H41NO6S/c1-7-9-10-20(8-2)18-35-26(30)13-14-36-22-11-12-24(32-4)23(17-22)27-25(33-5)16-21(28(27)31)15-19(3)29-34-6/h11-12,17,20-21H,7-10,13-16,18H2,1-6H3
InChIKeyVYURZAKBEWZQHL-UHFFFAOYSA-N
MW519.70 g/mol
LogP6.30
Rot. Bonds16

About 2-ethylhexyl 3-[4-methoxy-3-[2-methoxy-4-(2-methoxyiminopropyl)-5-oxocyclopenten-1-yl]phenyl]sulfanylpropanoate

2-ethylhexyl 3-[4-methoxy-3-[2-methoxy-4-(2-methoxyiminopropyl)-5-oxocyclopenten-1-yl]phenyl]sulfanylpropanoate (PubChem CID 142401762) has the molecular formula C28H41NO6S and a molecular weight of 519.70 g/mol. Its IUPAC name is 2-ethylhexyl 3-[4-methoxy-3-[2-methoxy-4-(2-methoxyiminopropyl)-5-oxocyclopenten-1-yl]phenyl]sulfanylpropanoate.

Molecular Properties

Compound Name2-ethylhexyl 3-[4-methoxy-3-[2-methoxy-4-(2-methoxyiminopropyl)-5-oxocyclopenten-1-yl]phenyl]sulfanylpropanoate
PubChem CID142401762
Molecular FormulaC28H41NO6S
Molecular Weight519.70 g/mol
Exact Mass519.27
IUPAC Name2-ethylhexyl 3-[4-methoxy-3-[2-methoxy-4-(2-methoxyiminopropyl)-5-oxocyclopenten-1-yl]phenyl]sulfanylpropanoate
SMILESCCCCC(CC)COC(=O)CCSc1ccc(OC)c(C2=C(OC)CC(CC(C)=NOC)C2=O)c1
InChIInChI=1S/C28H41NO6S/c1-7-9-10-20(8-2)18-35-26(30)13-14-36-22-11-12-24(32-4)23(17-22)27-25(33-5)16-21(28(27)31)15-19(3)29-34-6/h11-12,17,20-21H,7-10,13-16,18H2,1-6H3
InChIKeyVYURZAKBEWZQHL-UHFFFAOYSA-N
XLogP6.30
TPSA83.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.70
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-ethylhexyl 3-[4-chloro-3-(3-methoxypropoxy)phenyl]sulfanylpropanoate
CID 155339755
2-ethylhexyl 3-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)sulfanyl]propanoate
CID 168898247
2-ethylhexyl 3-(3-methylsulfanyl-4-phenylphenyl)sulfanylpropanoate
CID 130345015
2-ethylhexyl 3-(4-formyl-2-methoxy-6-nitrophenyl)sulfanylpropanoate
CID 172603927
2-ethylhexyl 3-[3-[4-(methoxyiminomethyl)oxan-4-yl]phenyl]sulfanylpropanoate
CID 86613823
2-ethylhexyl 3-(1H-pyrazol-4-ylsulfanyl)propanoate
CID 168951446
2-ethylhexyl 3-[2-(4-ethoxy-2,3-difluorophenyl)-6-fluorophenyl]sulfanylpropanoate
CID 165340867
2-ethylhexyl 3-(2,5-dimethoxyphenyl)propanoate
CID 66702447
2-ethylhexyl 3-(4-acetyl-2-nitrophenyl)sulfanylpropanoate
CID 58047494
2-ethylhexyl 3-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]propanoate
CID 59581106
2-ethylhexyl 3-[(7-bromo-1-benzofuran-5-yl)sulfanyl]propanoate
CID 59580990
2-ethylhexyl 3-pyridin-3-ylsulfanylpropanoate;pyridine-3-thiol
CID 157250152

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 3-[4-methoxy-3-[2-methoxy-4-(2-methoxyiminopropyl)-5-oxocyclopenten-1-yl]phenyl]sulfanylpropanoate?
The IUPAC name of 2-ethylhexyl 3-[4-methoxy-3-[2-methoxy-4-(2-methoxyiminopropyl)-5-oxocyclopenten-1-yl]phenyl]sulfanylpropanoate (CID 142401762) is 2-ethylhexyl 3-[4-methoxy-3-[2-methoxy-4-(2-methoxyiminopropyl)-5-oxocyclopenten-1-yl]phenyl]sulfanylpropanoate.
What is the SMILES notation for 2-ethylhexyl 3-[4-methoxy-3-[2-methoxy-4-(2-methoxyiminopropyl)-5-oxocyclopenten-1-yl]phenyl]sulfanylpropanoate?
The canonical SMILES for 2-ethylhexyl 3-[4-methoxy-3-[2-methoxy-4-(2-methoxyiminopropyl)-5-oxocyclopenten-1-yl]phenyl]sulfanylpropanoate is CCCCC(CC)COC(=O)CCSc1ccc(OC)c(C2=C(OC)CC(CC(C)=NOC)C2=O)c1.
What is the InChIKey of 2-ethylhexyl 3-[4-methoxy-3-[2-methoxy-4-(2-methoxyiminopropyl)-5-oxocyclopenten-1-yl]phenyl]sulfanylpropanoate?
The InChIKey is VYURZAKBEWZQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41NO6S/c1-7-9-10-20(8-2)18-35-26(30)13-14-36-22-11-12-24(32-4)23(17-22)27-25(33-5)16-21(28(27)31)15-19(3)29-34-6/h11-12,17,20-21H,7-10,13-16,18H2,1-6H3.
What are the key properties of 2-ethylhexyl 3-[4-methoxy-3-[2-methoxy-4-(2-methoxyiminopropyl)-5-oxocyclopenten-1-yl]phenyl]sulfanylpropanoate?
2-ethylhexyl 3-[4-methoxy-3-[2-methoxy-4-(2-methoxyiminopropyl)-5-oxocyclopenten-1-yl]phenyl]sulfanylpropanoate has a molecular weight of 519.70 g/mol, XLogP of 6.30, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 3-[4-methoxy-3-[2-methoxy-4-(2-methoxyiminopropyl)-5-oxocyclopenten-1-yl]phenyl]sulfanylpropanoate is sourced from PubChem (CID 142401762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).