(10E,12E,16E)-3,7,15-trihydroxy-4,10,14,16-tetramethyloctadeca-3,10,12,16-tetraene-2,5-dione

C22H34O5 — CID 173499012

IUPAC(10E,12E,16E)-3,7,15-trihydroxy-4,10,14,16-tetramethyloctadeca-3,10,12,16-tetraene-2,5-dione
SMILESC/C=C(\C)C(O)C(C)/C=C/C=C(\C)CCC(O)CC(=O)C(C)=C(O)C(C)=O
InChIInChI=1S/C22H34O5/c1-7-15(3)21(26)16(4)10-8-9-14(2)11-12-19(24)13-20(25)17(5)22(27)18(6)23/h7-10,16,19,21,24,26-27H,11-13H2,1-6H3/b10-8+,14-9+,15-7+,22-17?
InChIKeyHSMSBVVHEWRTPR-PROHDOQQSA-N
MW378.51 g/mol
LogP3.97
Rot. Bonds11

About (10E,12E,16E)-3,7,15-trihydroxy-4,10,14,16-tetramethyloctadeca-3,10,12,16-tetraene-2,5-dione

(10E,12E,16E)-3,7,15-trihydroxy-4,10,14,16-tetramethyloctadeca-3,10,12,16-tetraene-2,5-dione (PubChem CID 173499012) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is (10E,12E,16E)-3,7,15-trihydroxy-4,10,14,16-tetramethyloctadeca-3,10,12,16-tetraene-2,5-dione.

Molecular Properties

Compound Name(10E,12E,16E)-3,7,15-trihydroxy-4,10,14,16-tetramethyloctadeca-3,10,12,16-tetraene-2,5-dione
PubChem CID173499012
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Name(10E,12E,16E)-3,7,15-trihydroxy-4,10,14,16-tetramethyloctadeca-3,10,12,16-tetraene-2,5-dione
SMILESC/C=C(\C)C(O)C(C)/C=C/C=C(\C)CCC(O)CC(=O)C(C)=C(O)C(C)=O
InChIInChI=1S/C22H34O5/c1-7-15(3)21(26)16(4)10-8-9-14(2)11-12-19(24)13-20(25)17(5)22(27)18(6)23/h7-10,16,19,21,24,26-27H,11-13H2,1-6H3/b10-8+,14-9+,15-7+,22-17?
InChIKeyHSMSBVVHEWRTPR-PROHDOQQSA-N
XLogP3.97
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (10E,12E,16E)-3,7,15-trihydroxy-4,10,14,16-tetramethyloctadeca-3,10,12,16-tetraene-2,5-dione?
The IUPAC name of (10E,12E,16E)-3,7,15-trihydroxy-4,10,14,16-tetramethyloctadeca-3,10,12,16-tetraene-2,5-dione (CID 173499012) is (10E,12E,16E)-3,7,15-trihydroxy-4,10,14,16-tetramethyloctadeca-3,10,12,16-tetraene-2,5-dione.
What is the SMILES notation for (10E,12E,16E)-3,7,15-trihydroxy-4,10,14,16-tetramethyloctadeca-3,10,12,16-tetraene-2,5-dione?
The canonical SMILES for (10E,12E,16E)-3,7,15-trihydroxy-4,10,14,16-tetramethyloctadeca-3,10,12,16-tetraene-2,5-dione is C/C=C(\C)C(O)C(C)/C=C/C=C(\C)CCC(O)CC(=O)C(C)=C(O)C(C)=O.
What is the InChIKey of (10E,12E,16E)-3,7,15-trihydroxy-4,10,14,16-tetramethyloctadeca-3,10,12,16-tetraene-2,5-dione?
The InChIKey is HSMSBVVHEWRTPR-PROHDOQQSA-N. The full InChI is InChI=1S/C22H34O5/c1-7-15(3)21(26)16(4)10-8-9-14(2)11-12-19(24)13-20(25)17(5)22(27)18(6)23/h7-10,16,19,21,24,26-27H,11-13H2,1-6H3/b10-8+,14-9+,15-7+,22-17?.
What are the key properties of (10E,12E,16E)-3,7,15-trihydroxy-4,10,14,16-tetramethyloctadeca-3,10,12,16-tetraene-2,5-dione?
(10E,12E,16E)-3,7,15-trihydroxy-4,10,14,16-tetramethyloctadeca-3,10,12,16-tetraene-2,5-dione has a molecular weight of 378.51 g/mol, XLogP of 3.97, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10E,12E,16E)-3,7,15-trihydroxy-4,10,14,16-tetramethyloctadeca-3,10,12,16-tetraene-2,5-dione is sourced from PubChem (CID 173499012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).