1-O-[[(5Z)-5-(bromomethylidene)-2-oxothiophen-3-yl]methyl] 5-O-butyl 4-tert-butyl-2-(2-methylpropyl)pentanedioate

C23H35BrO5S — CID 58462698

IUPAC1-O-[[(5Z)-5-(bromomethylidene)-2-oxothiophen-3-yl]methyl] 5-O-butyl 4-tert-butyl-2-(2-methylpropyl)pentanedioate
SMILESCCCCOC(=O)C(CC(CC(C)C)C(=O)OCC1=C/C(=C/Br)SC1=O)C(C)(C)C
InChIInChI=1S/C23H35BrO5S/c1-7-8-9-28-21(26)19(23(4,5)6)12-16(10-15(2)3)20(25)29-14-17-11-18(13-24)30-22(17)27/h11,13,15-16,19H,7-10,12,14H2,1-6H3/b18-13-
InChIKeyAKSGOFCEPWSJEO-AQTBWJFISA-N
MW503.50 g/mol
LogP6.02
Rot. Bonds11

About 1-O-[[(5Z)-5-(bromomethylidene)-2-oxothiophen-3-yl]methyl] 5-O-butyl 4-tert-butyl-2-(2-methylpropyl)pentanedioate

1-O-[[(5Z)-5-(bromomethylidene)-2-oxothiophen-3-yl]methyl] 5-O-butyl 4-tert-butyl-2-(2-methylpropyl)pentanedioate (PubChem CID 58462698) has the molecular formula C23H35BrO5S and a molecular weight of 503.50 g/mol. Its IUPAC name is 1-O-[[(5Z)-5-(bromomethylidene)-2-oxothiophen-3-yl]methyl] 5-O-butyl 4-tert-butyl-2-(2-methylpropyl)pentanedioate.

Molecular Properties

Compound Name1-O-[[(5Z)-5-(bromomethylidene)-2-oxothiophen-3-yl]methyl] 5-O-butyl 4-tert-butyl-2-(2-methylpropyl)pentanedioate
PubChem CID58462698
Molecular FormulaC23H35BrO5S
Molecular Weight503.50 g/mol
Exact Mass502.14
IUPAC Name1-O-[[(5Z)-5-(bromomethylidene)-2-oxothiophen-3-yl]methyl] 5-O-butyl 4-tert-butyl-2-(2-methylpropyl)pentanedioate
SMILESCCCCOC(=O)C(CC(CC(C)C)C(=O)OCC1=C/C(=C/Br)SC1=O)C(C)(C)C
InChIInChI=1S/C23H35BrO5S/c1-7-8-9-28-21(26)19(23(4,5)6)12-16(10-15(2)3)20(25)29-14-17-11-18(13-24)30-22(17)27/h11,13,15-16,19H,7-10,12,14H2,1-6H3/b18-13-
InChIKeyAKSGOFCEPWSJEO-AQTBWJFISA-N
XLogP6.02
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.50
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

butyl (2R)-2-tert-butyl-4-methylpentanoate;butyl (2R)-2,3,3-trimethylbutanoate;ethyl (2R)-2-tert-butyl-4-methylpentanoate
CID 161231899
butyl 2-butylhexanoate;stannane
CID 172996715
tetradecyl 2-tert-butylhexadecanoate
CID 174632732
butyl 2-ethyl-4-(4-hydroxyphenyl)pentanoate;methane
CID 159769667
dibutyl 2-ethyl-4-methylpentanedioate
CID 146956959
butyl 2-ethylhexanoate;λ2-stannane
CID 174507842
butyl 2-butyldocosanoate
CID 175080024
16-methylheptadecyl (2S)-2-hexyldecanoate
CID 99121761
7-methyloctyl 2-heptyl-9-methyldecanoate
CID 140636835
butyl 3,3-dimethyl-2-propylpentanoate
CID 174689117
butyl 2-[[ethyl(methyl)amino]methyl]hexanoate;ethane
CID 155693109
dipropyl 2,6-bis(2-methylpropyl)-4-oxoheptanedioate
CID 90839477

Frequently Asked Questions

What is the IUPAC name of 1-O-[[(5Z)-5-(bromomethylidene)-2-oxothiophen-3-yl]methyl] 5-O-butyl 4-tert-butyl-2-(2-methylpropyl)pentanedioate?
The IUPAC name of 1-O-[[(5Z)-5-(bromomethylidene)-2-oxothiophen-3-yl]methyl] 5-O-butyl 4-tert-butyl-2-(2-methylpropyl)pentanedioate (CID 58462698) is 1-O-[[(5Z)-5-(bromomethylidene)-2-oxothiophen-3-yl]methyl] 5-O-butyl 4-tert-butyl-2-(2-methylpropyl)pentanedioate.
What is the SMILES notation for 1-O-[[(5Z)-5-(bromomethylidene)-2-oxothiophen-3-yl]methyl] 5-O-butyl 4-tert-butyl-2-(2-methylpropyl)pentanedioate?
The canonical SMILES for 1-O-[[(5Z)-5-(bromomethylidene)-2-oxothiophen-3-yl]methyl] 5-O-butyl 4-tert-butyl-2-(2-methylpropyl)pentanedioate is CCCCOC(=O)C(CC(CC(C)C)C(=O)OCC1=C/C(=C/Br)SC1=O)C(C)(C)C.
What is the InChIKey of 1-O-[[(5Z)-5-(bromomethylidene)-2-oxothiophen-3-yl]methyl] 5-O-butyl 4-tert-butyl-2-(2-methylpropyl)pentanedioate?
The InChIKey is AKSGOFCEPWSJEO-AQTBWJFISA-N. The full InChI is InChI=1S/C23H35BrO5S/c1-7-8-9-28-21(26)19(23(4,5)6)12-16(10-15(2)3)20(25)29-14-17-11-18(13-24)30-22(17)27/h11,13,15-16,19H,7-10,12,14H2,1-6H3/b18-13-.
What are the key properties of 1-O-[[(5Z)-5-(bromomethylidene)-2-oxothiophen-3-yl]methyl] 5-O-butyl 4-tert-butyl-2-(2-methylpropyl)pentanedioate?
1-O-[[(5Z)-5-(bromomethylidene)-2-oxothiophen-3-yl]methyl] 5-O-butyl 4-tert-butyl-2-(2-methylpropyl)pentanedioate has a molecular weight of 503.50 g/mol, XLogP of 6.02, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[[(5Z)-5-(bromomethylidene)-2-oxothiophen-3-yl]methyl] 5-O-butyl 4-tert-butyl-2-(2-methylpropyl)pentanedioate is sourced from PubChem (CID 58462698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).