S-(2,3-dihydroxypropyl) 2,4,4,7,7,9,9-heptamethyl-2-propyldec-5-enethioate

C23H44O3S — CID 123446921

IUPACS-(2,3-dihydroxypropyl) 2,4,4,7,7,9,9-heptamethyl-2-propyldec-5-enethioate
SMILESCCCC(C)(CC(C)(C)C=CC(C)(C)CC(C)(C)C)C(=O)SCC(O)CO
InChIInChI=1S/C23H44O3S/c1-10-11-23(9,19(26)27-15-18(25)14-24)17-22(7,8)13-12-21(5,6)16-20(2,3)4/h12-13,18,24-25H,10-11,14-17H2,1-9H3
InChIKeyZWJJHDSOLGJIKM-UHFFFAOYSA-N
MW400.67 g/mol
LogP5.84
Rot. Bonds11

About S-(2,3-dihydroxypropyl) 2,4,4,7,7,9,9-heptamethyl-2-propyldec-5-enethioate

S-(2,3-dihydroxypropyl) 2,4,4,7,7,9,9-heptamethyl-2-propyldec-5-enethioate (PubChem CID 123446921) has the molecular formula C23H44O3S and a molecular weight of 400.67 g/mol. Its IUPAC name is S-(2,3-dihydroxypropyl) 2,4,4,7,7,9,9-heptamethyl-2-propyldec-5-enethioate.

Molecular Properties

Compound NameS-(2,3-dihydroxypropyl) 2,4,4,7,7,9,9-heptamethyl-2-propyldec-5-enethioate
PubChem CID123446921
Molecular FormulaC23H44O3S
Molecular Weight400.67 g/mol
Exact Mass400.30
IUPAC NameS-(2,3-dihydroxypropyl) 2,4,4,7,7,9,9-heptamethyl-2-propyldec-5-enethioate
SMILESCCCC(C)(CC(C)(C)C=CC(C)(C)CC(C)(C)C)C(=O)SCC(O)CO
InChIInChI=1S/C23H44O3S/c1-10-11-23(9,19(26)27-15-18(25)14-24)17-22(7,8)13-12-21(5,6)16-20(2,3)4/h12-13,18,24-25H,10-11,14-17H2,1-9H3
InChIKeyZWJJHDSOLGJIKM-UHFFFAOYSA-N
XLogP5.84
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.67
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(2,3-dihydroxypropyl) 2,4,4,7,7,9,9-heptamethyl-2-propyldec-5-enethioate?
The IUPAC name of S-(2,3-dihydroxypropyl) 2,4,4,7,7,9,9-heptamethyl-2-propyldec-5-enethioate (CID 123446921) is S-(2,3-dihydroxypropyl) 2,4,4,7,7,9,9-heptamethyl-2-propyldec-5-enethioate.
What is the SMILES notation for S-(2,3-dihydroxypropyl) 2,4,4,7,7,9,9-heptamethyl-2-propyldec-5-enethioate?
The canonical SMILES for S-(2,3-dihydroxypropyl) 2,4,4,7,7,9,9-heptamethyl-2-propyldec-5-enethioate is CCCC(C)(CC(C)(C)C=CC(C)(C)CC(C)(C)C)C(=O)SCC(O)CO.
What is the InChIKey of S-(2,3-dihydroxypropyl) 2,4,4,7,7,9,9-heptamethyl-2-propyldec-5-enethioate?
The InChIKey is ZWJJHDSOLGJIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O3S/c1-10-11-23(9,19(26)27-15-18(25)14-24)17-22(7,8)13-12-21(5,6)16-20(2,3)4/h12-13,18,24-25H,10-11,14-17H2,1-9H3.
What are the key properties of S-(2,3-dihydroxypropyl) 2,4,4,7,7,9,9-heptamethyl-2-propyldec-5-enethioate?
S-(2,3-dihydroxypropyl) 2,4,4,7,7,9,9-heptamethyl-2-propyldec-5-enethioate has a molecular weight of 400.67 g/mol, XLogP of 5.84, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2,3-dihydroxypropyl) 2,4,4,7,7,9,9-heptamethyl-2-propyldec-5-enethioate is sourced from PubChem (CID 123446921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).