dodecyl 3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoate;toluene

C37H66O4S — CID 175484782

IUPACdodecyl 3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoate;toluene
SMILESCCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC.Cc1ccccc1
InChIInChI=1S/C30H58O4S.C7H8/c1-3-5-7-9-11-13-15-17-19-21-25-33-29(31)23-27-35-28-24-30(32)34-26-22-20-18-16-14-12-10-8-6-4-2;1-7-5-3-2-4-6-7/h3-28H2,1-2H3;2-6H,1H3
InChIKeySZSPJZCZFOKKDN-UHFFFAOYSA-N
MW607.00 g/mol
LogP11.42
Rot. Bonds28

About dodecyl 3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoate;toluene

dodecyl 3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoate;toluene (PubChem CID 175484782) has the molecular formula C37H66O4S and a molecular weight of 607.00 g/mol. Its IUPAC name is dodecyl 3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoate;toluene.

Molecular Properties

Compound Namedodecyl 3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoate;toluene
PubChem CID175484782
Molecular FormulaC37H66O4S
Molecular Weight607.00 g/mol
Exact Mass606.47
IUPAC Namedodecyl 3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoate;toluene
SMILESCCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC.Cc1ccccc1
InChIInChI=1S/C30H58O4S.C7H8/c1-3-5-7-9-11-13-15-17-19-21-25-33-29(31)23-27-35-28-24-30(32)34-26-22-20-18-16-14-12-10-8-6-4-2;1-7-5-3-2-4-6-7/h3-28H2,1-2H3;2-6H,1H3
InChIKeySZSPJZCZFOKKDN-UHFFFAOYSA-N
XLogP11.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.00
LogP ≤ 511.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 173301944
CID 173301944
2H-benzotriazole;dodecyl 3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoate
CID 174947525
3-(3-oxo-3-tetradecoxypropyl)sulfanylpropanoic acid
CID 54057979
diphenyl tridecyl phosphite;dodecyl 3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoate
CID 159110156
butyl 3-decylsulfanylpropanoate
CID 170856947
3-(2-carboxyethylsulfanyl)propanoic acid;dodecyl octadecanoate
CID 159460444
hexyl 4-(4-hexoxy-4-oxobutyl)sulfanylbutanoate
CID 139695142
butyl 3-(4-methylphenyl)sulfanylpropanoate
CID 10824720
hexyl 4-oxo-4-phenylbutanoate
CID 12510433
4-O-benzyl 1-O-octyl butanedioate
CID 528266
5-phenylpentyl octanoate
CID 102283660
1-O-decyl 10-O-(3-phenylpropyl) decanedioate
CID 91710196

Frequently Asked Questions

What is the IUPAC name of dodecyl 3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoate;toluene?
The IUPAC name of dodecyl 3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoate;toluene (CID 175484782) is dodecyl 3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoate;toluene.
What is the SMILES notation for dodecyl 3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoate;toluene?
The canonical SMILES for dodecyl 3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoate;toluene is CCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC.Cc1ccccc1.
What is the InChIKey of dodecyl 3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoate;toluene?
The InChIKey is SZSPJZCZFOKKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58O4S.C7H8/c1-3-5-7-9-11-13-15-17-19-21-25-33-29(31)23-27-35-28-24-30(32)34-26-22-20-18-16-14-12-10-8-6-4-2;1-7-5-3-2-4-6-7/h3-28H2,1-2H3;2-6H,1H3.
What are the key properties of dodecyl 3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoate;toluene?
dodecyl 3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoate;toluene has a molecular weight of 607.00 g/mol, XLogP of 11.42, 28 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoate;toluene is sourced from PubChem (CID 175484782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).