2-heptylundecyl 3-dodecylsulfanylpropanoate

C33H66O2S — CID 170842592

IUPAC2-heptylundecyl 3-dodecylsulfanylpropanoate
SMILESCCCCCCCCCCCCSCCC(=O)OCC(CCCCCCC)CCCCCCCCC
InChIInChI=1S/C33H66O2S/c1-4-7-10-13-15-16-17-19-22-25-29-36-30-28-33(34)35-31-32(26-23-20-12-9-6-3)27-24-21-18-14-11-8-5-2/h32H,4-31H2,1-3H3
InChIKeyAPGRVRQHGDEZHI-UHFFFAOYSA-N
MW526.96 g/mol
LogP11.69
Rot. Bonds30

About 2-heptylundecyl 3-dodecylsulfanylpropanoate

2-heptylundecyl 3-dodecylsulfanylpropanoate (PubChem CID 170842592) has the molecular formula C33H66O2S and a molecular weight of 526.96 g/mol. Its IUPAC name is 2-heptylundecyl 3-dodecylsulfanylpropanoate.

Molecular Properties

Compound Name2-heptylundecyl 3-dodecylsulfanylpropanoate
PubChem CID170842592
Molecular FormulaC33H66O2S
Molecular Weight526.96 g/mol
Exact Mass526.48
IUPAC Name2-heptylundecyl 3-dodecylsulfanylpropanoate
SMILESCCCCCCCCCCCCSCCC(=O)OCC(CCCCCCC)CCCCCCCCC
InChIInChI=1S/C33H66O2S/c1-4-7-10-13-15-16-17-19-22-25-29-36-30-28-33(34)35-31-32(26-23-20-12-9-6-3)27-24-21-18-14-11-8-5-2/h32H,4-31H2,1-3H3
InChIKeyAPGRVRQHGDEZHI-UHFFFAOYSA-N
XLogP11.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.96
LogP ≤ 511.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-heptylundecyl 3-dodecylsulfanylpropanoate?
The IUPAC name of 2-heptylundecyl 3-dodecylsulfanylpropanoate (CID 170842592) is 2-heptylundecyl 3-dodecylsulfanylpropanoate.
What is the SMILES notation for 2-heptylundecyl 3-dodecylsulfanylpropanoate?
The canonical SMILES for 2-heptylundecyl 3-dodecylsulfanylpropanoate is CCCCCCCCCCCCSCCC(=O)OCC(CCCCCCC)CCCCCCCCC.
What is the InChIKey of 2-heptylundecyl 3-dodecylsulfanylpropanoate?
The InChIKey is APGRVRQHGDEZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H66O2S/c1-4-7-10-13-15-16-17-19-22-25-29-36-30-28-33(34)35-31-32(26-23-20-12-9-6-3)27-24-21-18-14-11-8-5-2/h32H,4-31H2,1-3H3.
What are the key properties of 2-heptylundecyl 3-dodecylsulfanylpropanoate?
2-heptylundecyl 3-dodecylsulfanylpropanoate has a molecular weight of 526.96 g/mol, XLogP of 11.69, 30 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptylundecyl 3-dodecylsulfanylpropanoate is sourced from PubChem (CID 170842592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).