methyl 2-[(E)-3-butylsulfanyl-3-oxoprop-1-enyl]-4-octylbenzoate

C23H34O3S — CID 145310753

IUPACmethyl 2-[(E)-3-butylsulfanyl-3-oxoprop-1-enyl]-4-octylbenzoate
SMILESCCCCCCCCc1ccc(C(=O)OC)c(/C=C/C(=O)SCCCC)c1
InChIInChI=1S/C23H34O3S/c1-4-6-8-9-10-11-12-19-13-15-21(23(25)26-3)20(18-19)14-16-22(24)27-17-7-5-2/h13-16,18H,4-12,17H2,1-3H3/b16-14+
InChIKeyQTGKYZZOPLBTBT-JQIJEIRASA-N
MW390.59 g/mol
LogP6.45
Rot. Bonds13

About methyl 2-[(E)-3-butylsulfanyl-3-oxoprop-1-enyl]-4-octylbenzoate

methyl 2-[(E)-3-butylsulfanyl-3-oxoprop-1-enyl]-4-octylbenzoate (PubChem CID 145310753) has the molecular formula C23H34O3S and a molecular weight of 390.59 g/mol. Its IUPAC name is methyl 2-[(E)-3-butylsulfanyl-3-oxoprop-1-enyl]-4-octylbenzoate.

Molecular Properties

Compound Namemethyl 2-[(E)-3-butylsulfanyl-3-oxoprop-1-enyl]-4-octylbenzoate
PubChem CID145310753
Molecular FormulaC23H34O3S
Molecular Weight390.59 g/mol
Exact Mass390.22
IUPAC Namemethyl 2-[(E)-3-butylsulfanyl-3-oxoprop-1-enyl]-4-octylbenzoate
SMILESCCCCCCCCc1ccc(C(=O)OC)c(/C=C/C(=O)SCCCC)c1
InChIInChI=1S/C23H34O3S/c1-4-6-8-9-10-11-12-19-13-15-21(23(25)26-3)20(18-19)14-16-22(24)27-17-7-5-2/h13-16,18H,4-12,17H2,1-3H3/b16-14+
InChIKeyQTGKYZZOPLBTBT-JQIJEIRASA-N
XLogP6.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.59
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(E)-3-(2-methylpropoxy)-3-oxoprop-1-enyl]-4-octylbenzoate
CID 145310956
methyl 2-methylsulfanyl-4-octylbenzoate
CID 135375193
methyl 2-chloro-4-octylbenzoate
CID 135308122
methyl 5-dodecyl-2-hydroxybenzoate
CID 11834197
methyl 5-hexyl-2-hydroxybenzoate
CID 13329493
methyl 2-chloro-4-pentylbenzoate
CID 154455158
2-O-methyl 1-O-octyl 4-octylbenzene-1,2-dicarboxylate
CID 174405948
methyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-octylbenzoate
CID 135375289
2-(methoxymethoxy)-4-pentadecylbenzoic acid
CID 3756211
4-hexadecyl-2-methylbenzoic acid
CID 57019926
2-fluoro-4-nonylbenzoic acid
CID 57292315
dimethyl 5-decylbenzene-1,3-dicarboxylate
CID 90349980

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-3-butylsulfanyl-3-oxoprop-1-enyl]-4-octylbenzoate?
The IUPAC name of methyl 2-[(E)-3-butylsulfanyl-3-oxoprop-1-enyl]-4-octylbenzoate (CID 145310753) is methyl 2-[(E)-3-butylsulfanyl-3-oxoprop-1-enyl]-4-octylbenzoate.
What is the SMILES notation for methyl 2-[(E)-3-butylsulfanyl-3-oxoprop-1-enyl]-4-octylbenzoate?
The canonical SMILES for methyl 2-[(E)-3-butylsulfanyl-3-oxoprop-1-enyl]-4-octylbenzoate is CCCCCCCCc1ccc(C(=O)OC)c(/C=C/C(=O)SCCCC)c1.
What is the InChIKey of methyl 2-[(E)-3-butylsulfanyl-3-oxoprop-1-enyl]-4-octylbenzoate?
The InChIKey is QTGKYZZOPLBTBT-JQIJEIRASA-N. The full InChI is InChI=1S/C23H34O3S/c1-4-6-8-9-10-11-12-19-13-15-21(23(25)26-3)20(18-19)14-16-22(24)27-17-7-5-2/h13-16,18H,4-12,17H2,1-3H3/b16-14+.
What are the key properties of methyl 2-[(E)-3-butylsulfanyl-3-oxoprop-1-enyl]-4-octylbenzoate?
methyl 2-[(E)-3-butylsulfanyl-3-oxoprop-1-enyl]-4-octylbenzoate has a molecular weight of 390.59 g/mol, XLogP of 6.45, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-3-butylsulfanyl-3-oxoprop-1-enyl]-4-octylbenzoate is sourced from PubChem (CID 145310753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).