3-(2-carboxyethylsulfanyl)propanoic acid;dodecyl octadecanoate

C36H70O6S — CID 159460444

IUPAC3-(2-carboxyethylsulfanyl)propanoic acid;dodecyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCC.O=C(O)CCSCCC(=O)O
InChIInChI=1S/C30H60O2.C6H10O4S/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30(31)32-29-27-25-23-21-14-12-10-8-6-4-2;7-5(8)1-3-11-4-2-6(9)10/h3-29H2,1-2H3;1-4H2,(H,7,8)(H,9,10)
InChIKeyLUNGYEPMZYREQN-UHFFFAOYSA-N
MW631.02 g/mol
LogP11.38
Rot. Bonds33

About 3-(2-carboxyethylsulfanyl)propanoic acid;dodecyl octadecanoate

3-(2-carboxyethylsulfanyl)propanoic acid;dodecyl octadecanoate (PubChem CID 159460444) has the molecular formula C36H70O6S and a molecular weight of 631.02 g/mol. Its IUPAC name is 3-(2-carboxyethylsulfanyl)propanoic acid;dodecyl octadecanoate.

Molecular Properties

Compound Name3-(2-carboxyethylsulfanyl)propanoic acid;dodecyl octadecanoate
PubChem CID159460444
Molecular FormulaC36H70O6S
Molecular Weight631.02 g/mol
Exact Mass630.49
IUPAC Name3-(2-carboxyethylsulfanyl)propanoic acid;dodecyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCC.O=C(O)CCSCCC(=O)O
InChIInChI=1S/C30H60O2.C6H10O4S/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30(31)32-29-27-25-23-21-14-12-10-8-6-4-2;7-5(8)1-3-11-4-2-6(9)10/h3-29H2,1-2H3;1-4H2,(H,7,8)(H,9,10)
InChIKeyLUNGYEPMZYREQN-UHFFFAOYSA-N
XLogP11.38
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds33
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.02
LogP ≤ 511.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-oxo-3-tetradecoxypropyl)sulfanylpropanoic acid
CID 54057979
dioctyl decanedioate;6-octoxy-6-oxohexanoic acid
CID 158310506
octadecakis(decanoic acid);bis(tridecyl decanoate)
CID 174050313
6-heptoxy-6-oxohexanoic acid;hexanedioic acid
CID 158770856
nonadecakis(decanoic acid);heptadecyl decanoate
CID 175591472
octadecanoic acid;octyl octanoate
CID 160923684
6-octacosoxy-6-oxohexanoic acid
CID 154142951
dodecyl octadecanoate;bis(octadecanoic acid)
CID 175591522
hexadecanoic acid;hexyl decanoate
CID 138523750
14-decoxy-14-oxotetradecanoic acid
CID 87963491
dodecanoic acid;octyl tetradecanoate
CID 175586001
12-nonoxy-12-oxododecanoic acid
CID 156769757

Frequently Asked Questions

What is the IUPAC name of 3-(2-carboxyethylsulfanyl)propanoic acid;dodecyl octadecanoate?
The IUPAC name of 3-(2-carboxyethylsulfanyl)propanoic acid;dodecyl octadecanoate (CID 159460444) is 3-(2-carboxyethylsulfanyl)propanoic acid;dodecyl octadecanoate.
What is the SMILES notation for 3-(2-carboxyethylsulfanyl)propanoic acid;dodecyl octadecanoate?
The canonical SMILES for 3-(2-carboxyethylsulfanyl)propanoic acid;dodecyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCC.O=C(O)CCSCCC(=O)O.
What is the InChIKey of 3-(2-carboxyethylsulfanyl)propanoic acid;dodecyl octadecanoate?
The InChIKey is LUNGYEPMZYREQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H60O2.C6H10O4S/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30(31)32-29-27-25-23-21-14-12-10-8-6-4-2;7-5(8)1-3-11-4-2-6(9)10/h3-29H2,1-2H3;1-4H2,(H,7,8)(H,9,10).
What are the key properties of 3-(2-carboxyethylsulfanyl)propanoic acid;dodecyl octadecanoate?
3-(2-carboxyethylsulfanyl)propanoic acid;dodecyl octadecanoate has a molecular weight of 631.02 g/mol, XLogP of 11.38, 33 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-carboxyethylsulfanyl)propanoic acid;dodecyl octadecanoate is sourced from PubChem (CID 159460444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).