[(2S)-2-acetyloxy-3-hydroxypropyl] (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate

C20H32O5 — CID 100972442

IUPAC[(2S)-2-acetyloxy-3-hydroxypropyl] (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate
SMILESCC(=O)O[C@@H](CO)COC(=O)/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C20H32O5/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-20(23)24-14-19(13-21)25-18(5)22/h8,10,12,19,21H,6-7,9,11,13-14H2,1-5H3/b16-10+,17-12+/t19-/m0/s1
InChIKeyAGTWDMOYYUBVGR-BNAHBJSTSA-N
MW352.47 g/mol
LogP3.87
Rot. Bonds11

About [(2S)-2-acetyloxy-3-hydroxypropyl] (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate

[(2S)-2-acetyloxy-3-hydroxypropyl] (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate (PubChem CID 100972442) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is [(2S)-2-acetyloxy-3-hydroxypropyl] (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate.

Molecular Properties

Compound Name[(2S)-2-acetyloxy-3-hydroxypropyl] (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate
PubChem CID100972442
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name[(2S)-2-acetyloxy-3-hydroxypropyl] (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate
SMILESCC(=O)O[C@@H](CO)COC(=O)/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C20H32O5/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-20(23)24-14-19(13-21)25-18(5)22/h8,10,12,19,21H,6-7,9,11,13-14H2,1-5H3/b16-10+,17-12+/t19-/m0/s1
InChIKeyAGTWDMOYYUBVGR-BNAHBJSTSA-N
XLogP3.87
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-acetyloxy-3-hydroxypropyl] (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate?
The IUPAC name of [(2S)-2-acetyloxy-3-hydroxypropyl] (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate (CID 100972442) is [(2S)-2-acetyloxy-3-hydroxypropyl] (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate.
What is the SMILES notation for [(2S)-2-acetyloxy-3-hydroxypropyl] (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate?
The canonical SMILES for [(2S)-2-acetyloxy-3-hydroxypropyl] (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate is CC(=O)O[C@@H](CO)COC(=O)/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of [(2S)-2-acetyloxy-3-hydroxypropyl] (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate?
The InChIKey is AGTWDMOYYUBVGR-BNAHBJSTSA-N. The full InChI is InChI=1S/C20H32O5/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-20(23)24-14-19(13-21)25-18(5)22/h8,10,12,19,21H,6-7,9,11,13-14H2,1-5H3/b16-10+,17-12+/t19-/m0/s1.
What are the key properties of [(2S)-2-acetyloxy-3-hydroxypropyl] (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate?
[(2S)-2-acetyloxy-3-hydroxypropyl] (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate has a molecular weight of 352.47 g/mol, XLogP of 3.87, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-acetyloxy-3-hydroxypropyl] (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate is sourced from PubChem (CID 100972442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).