(10Z,14E)-5-hydroxy-16-(2-hydroxy-5-methoxy-3-methylphenyl)-2,6,10,14-tetramethylhexadeca-2,10,14-triene-4,12-dione

C28H40O5 — CID 24971224

IUPAC(10Z,14E)-5-hydroxy-16-(2-hydroxy-5-methoxy-3-methylphenyl)-2,6,10,14-tetramethylhexadeca-2,10,14-triene-4,12-dione
SMILESCOc1cc(C)c(O)c(C/C=C(\C)CC(=O)/C=C(/C)CCCC(C)C(O)C(=O)C=C(C)C)c1
InChIInChI=1S/C28H40O5/c1-18(2)13-26(30)28(32)21(5)10-8-9-19(3)14-24(29)15-20(4)11-12-23-17-25(33-7)16-22(6)27(23)31/h11,13-14,16-17,21,28,31-32H,8-10,12,15H2,1-7H3/b19-14-,20-11+
InChIKeyHTVAGPUQOOAAEN-PKVUCGNLSA-N
MW456.62 g/mol
LogP5.81
Rot. Bonds13

About (10Z,14E)-5-hydroxy-16-(2-hydroxy-5-methoxy-3-methylphenyl)-2,6,10,14-tetramethylhexadeca-2,10,14-triene-4,12-dione

(10Z,14E)-5-hydroxy-16-(2-hydroxy-5-methoxy-3-methylphenyl)-2,6,10,14-tetramethylhexadeca-2,10,14-triene-4,12-dione (PubChem CID 24971224) has the molecular formula C28H40O5 and a molecular weight of 456.62 g/mol. Its IUPAC name is (10Z,14E)-5-hydroxy-16-(2-hydroxy-5-methoxy-3-methylphenyl)-2,6,10,14-tetramethylhexadeca-2,10,14-triene-4,12-dione.

Molecular Properties

Compound Name(10Z,14E)-5-hydroxy-16-(2-hydroxy-5-methoxy-3-methylphenyl)-2,6,10,14-tetramethylhexadeca-2,10,14-triene-4,12-dione
PubChem CID24971224
Molecular FormulaC28H40O5
Molecular Weight456.62 g/mol
Exact Mass456.29
IUPAC Name(10Z,14E)-5-hydroxy-16-(2-hydroxy-5-methoxy-3-methylphenyl)-2,6,10,14-tetramethylhexadeca-2,10,14-triene-4,12-dione
SMILESCOc1cc(C)c(O)c(C/C=C(\C)CC(=O)/C=C(/C)CCCC(C)C(O)C(=O)C=C(C)C)c1
InChIInChI=1S/C28H40O5/c1-18(2)13-26(30)28(32)21(5)10-8-9-19(3)14-24(29)15-20(4)11-12-23-17-25(33-7)16-22(6)27(23)31/h11,13-14,16-17,21,28,31-32H,8-10,12,15H2,1-7H3/b19-14-,20-11+
InChIKeyHTVAGPUQOOAAEN-PKVUCGNLSA-N
XLogP5.81
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.62
LogP ≤ 55.81
H-Bond Donors ≤ 52
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 (10Z,14E)-5-hydroxy-16-(2-hydroxy-5-methoxy-3-methylphenyl)-2,6,10,14-tetramethylhexadeca-2,10,14-triene-4,12-dione?
The IUPAC name of (10Z,14E)-5-hydroxy-16-(2-hydroxy-5-methoxy-3-methylphenyl)-2,6,10,14-tetramethylhexadeca-2,10,14-triene-4,12-dione (CID 24971224) is (10Z,14E)-5-hydroxy-16-(2-hydroxy-5-methoxy-3-methylphenyl)-2,6,10,14-tetramethylhexadeca-2,10,14-triene-4,12-dione.
What is the SMILES notation for (10Z,14E)-5-hydroxy-16-(2-hydroxy-5-methoxy-3-methylphenyl)-2,6,10,14-tetramethylhexadeca-2,10,14-triene-4,12-dione?
The canonical SMILES for (10Z,14E)-5-hydroxy-16-(2-hydroxy-5-methoxy-3-methylphenyl)-2,6,10,14-tetramethylhexadeca-2,10,14-triene-4,12-dione is COc1cc(C)c(O)c(C/C=C(\C)CC(=O)/C=C(/C)CCCC(C)C(O)C(=O)C=C(C)C)c1.
What is the InChIKey of (10Z,14E)-5-hydroxy-16-(2-hydroxy-5-methoxy-3-methylphenyl)-2,6,10,14-tetramethylhexadeca-2,10,14-triene-4,12-dione?
The InChIKey is HTVAGPUQOOAAEN-PKVUCGNLSA-N. The full InChI is InChI=1S/C28H40O5/c1-18(2)13-26(30)28(32)21(5)10-8-9-19(3)14-24(29)15-20(4)11-12-23-17-25(33-7)16-22(6)27(23)31/h11,13-14,16-17,21,28,31-32H,8-10,12,15H2,1-7H3/b19-14-,20-11+.
What are the key properties of (10Z,14E)-5-hydroxy-16-(2-hydroxy-5-methoxy-3-methylphenyl)-2,6,10,14-tetramethylhexadeca-2,10,14-triene-4,12-dione?
(10Z,14E)-5-hydroxy-16-(2-hydroxy-5-methoxy-3-methylphenyl)-2,6,10,14-tetramethylhexadeca-2,10,14-triene-4,12-dione has a molecular weight of 456.62 g/mol, XLogP of 5.81, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10Z,14E)-5-hydroxy-16-(2-hydroxy-5-methoxy-3-methylphenyl)-2,6,10,14-tetramethylhexadeca-2,10,14-triene-4,12-dione is sourced from PubChem (CID 24971224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).