methyl (E)-7-hydroxy-9-methyl-13-phenylsulfanyl-8-propanoyltridec-10-enoate

C24H36O4S — CID 5469500

IUPACmethyl (E)-7-hydroxy-9-methyl-13-phenylsulfanyl-8-propanoyltridec-10-enoate
SMILESCCC(=O)C(C(C)/C=C/CCSc1ccccc1)C(O)CCCCCC(=O)OC
InChIInChI=1S/C24H36O4S/c1-4-21(25)24(22(26)16-9-6-10-17-23(27)28-3)19(2)13-11-12-18-29-20-14-7-5-8-15-20/h5,7-8,11,13-15,19,22,24,26H,4,6,9-10,12,16-18H2,1-3H3/b13-11+
InChIKeyNLKNRIQOWCDPRF-ACCUITESSA-N
MW420.62 g/mol
LogP5.44
Rot. Bonds15

About methyl (E)-7-hydroxy-9-methyl-13-phenylsulfanyl-8-propanoyltridec-10-enoate

methyl (E)-7-hydroxy-9-methyl-13-phenylsulfanyl-8-propanoyltridec-10-enoate (PubChem CID 5469500) has the molecular formula C24H36O4S and a molecular weight of 420.62 g/mol. Its IUPAC name is methyl (E)-7-hydroxy-9-methyl-13-phenylsulfanyl-8-propanoyltridec-10-enoate.

Molecular Properties

Compound Namemethyl (E)-7-hydroxy-9-methyl-13-phenylsulfanyl-8-propanoyltridec-10-enoate
PubChem CID5469500
Molecular FormulaC24H36O4S
Molecular Weight420.62 g/mol
Exact Mass420.23
IUPAC Namemethyl (E)-7-hydroxy-9-methyl-13-phenylsulfanyl-8-propanoyltridec-10-enoate
SMILESCCC(=O)C(C(C)/C=C/CCSc1ccccc1)C(O)CCCCCC(=O)OC
InChIInChI=1S/C24H36O4S/c1-4-21(25)24(22(26)16-9-6-10-17-23(27)28-3)19(2)13-11-12-18-29-20-14-7-5-8-15-20/h5,7-8,11,13-15,19,22,24,26H,4,6,9-10,12,16-18H2,1-3H3/b13-11+
InChIKeyNLKNRIQOWCDPRF-ACCUITESSA-N
XLogP5.44
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.62
LogP ≤ 55.44
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

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CID 139616789
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methyl 8-methoxy-8-phenyloctanoate
CID 170851952
methyl (E)-5-phenylsulfanylpent-2-enoate
CID 15864765
(Z)-N-[(2R,3S,4R)-3,4-dihydroxy-1-phenylsulfanyloctadecan-2-yl]tetracos-15-enamide
CID 151224566
4-methyl-6-phenylsulfanylhexan-3-one
CID 79228513
methyl 8-amino-7-phenyloctanoate
CID 10060632
methyl 5,5-diphenylpentanoate
CID 10923549
methyl 7-(4-aminophenyl)sulfanylheptanoate
CID 118515669
methyl 7-amino-7-phenylheptanoate
CID 139616773
methyl 4-[methyl(2-phenylsulfanylethyl)amino]butanoate
CID 62013452

Frequently Asked Questions

What is the IUPAC name of methyl (E)-7-hydroxy-9-methyl-13-phenylsulfanyl-8-propanoyltridec-10-enoate?
The IUPAC name of methyl (E)-7-hydroxy-9-methyl-13-phenylsulfanyl-8-propanoyltridec-10-enoate (CID 5469500) is methyl (E)-7-hydroxy-9-methyl-13-phenylsulfanyl-8-propanoyltridec-10-enoate.
What is the SMILES notation for methyl (E)-7-hydroxy-9-methyl-13-phenylsulfanyl-8-propanoyltridec-10-enoate?
The canonical SMILES for methyl (E)-7-hydroxy-9-methyl-13-phenylsulfanyl-8-propanoyltridec-10-enoate is CCC(=O)C(C(C)/C=C/CCSc1ccccc1)C(O)CCCCCC(=O)OC.
What is the InChIKey of methyl (E)-7-hydroxy-9-methyl-13-phenylsulfanyl-8-propanoyltridec-10-enoate?
The InChIKey is NLKNRIQOWCDPRF-ACCUITESSA-N. The full InChI is InChI=1S/C24H36O4S/c1-4-21(25)24(22(26)16-9-6-10-17-23(27)28-3)19(2)13-11-12-18-29-20-14-7-5-8-15-20/h5,7-8,11,13-15,19,22,24,26H,4,6,9-10,12,16-18H2,1-3H3/b13-11+.
What are the key properties of methyl (E)-7-hydroxy-9-methyl-13-phenylsulfanyl-8-propanoyltridec-10-enoate?
methyl (E)-7-hydroxy-9-methyl-13-phenylsulfanyl-8-propanoyltridec-10-enoate has a molecular weight of 420.62 g/mol, XLogP of 5.44, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-7-hydroxy-9-methyl-13-phenylsulfanyl-8-propanoyltridec-10-enoate is sourced from PubChem (CID 5469500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).