(10E)-12-(2-hydroxy-5-methoxy-3-methylphenyl)-2,10-dimethyldodeca-2,10-diene-4,8-dione

C22H30O4 — CID 6439349

IUPAC(10E)-12-(2-hydroxy-5-methoxy-3-methylphenyl)-2,10-dimethyldodeca-2,10-diene-4,8-dione
SMILESCOc1cc(C)c(O)c(C/C=C(\C)CC(=O)CCCC(=O)C=C(C)C)c1
InChIInChI=1S/C22H30O4/c1-15(2)11-19(23)7-6-8-20(24)12-16(3)9-10-18-14-21(26-5)13-17(4)22(18)25/h9,11,13-14,25H,6-8,10,12H2,1-5H3/b16-9+
InChIKeyCVEFQWHXBDODSR-CXUHLZMHSA-N
MW358.48 g/mol
LogP4.86
Rot. Bonds10

About (10E)-12-(2-hydroxy-5-methoxy-3-methylphenyl)-2,10-dimethyldodeca-2,10-diene-4,8-dione

(10E)-12-(2-hydroxy-5-methoxy-3-methylphenyl)-2,10-dimethyldodeca-2,10-diene-4,8-dione (PubChem CID 6439349) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is (10E)-12-(2-hydroxy-5-methoxy-3-methylphenyl)-2,10-dimethyldodeca-2,10-diene-4,8-dione.

Molecular Properties

Compound Name(10E)-12-(2-hydroxy-5-methoxy-3-methylphenyl)-2,10-dimethyldodeca-2,10-diene-4,8-dione
PubChem CID6439349
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name(10E)-12-(2-hydroxy-5-methoxy-3-methylphenyl)-2,10-dimethyldodeca-2,10-diene-4,8-dione
SMILESCOc1cc(C)c(O)c(C/C=C(\C)CC(=O)CCCC(=O)C=C(C)C)c1
InChIInChI=1S/C22H30O4/c1-15(2)11-19(23)7-6-8-20(24)12-16(3)9-10-18-14-21(26-5)13-17(4)22(18)25/h9,11,13-14,25H,6-8,10,12H2,1-5H3/b16-9+
InChIKeyCVEFQWHXBDODSR-CXUHLZMHSA-N
XLogP4.86
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (10E)-12-(2-hydroxy-5-methoxy-3-methylphenyl)-2,10-dimethyldodeca-2,10-diene-4,8-dione?
The IUPAC name of (10E)-12-(2-hydroxy-5-methoxy-3-methylphenyl)-2,10-dimethyldodeca-2,10-diene-4,8-dione (CID 6439349) is (10E)-12-(2-hydroxy-5-methoxy-3-methylphenyl)-2,10-dimethyldodeca-2,10-diene-4,8-dione.
What is the SMILES notation for (10E)-12-(2-hydroxy-5-methoxy-3-methylphenyl)-2,10-dimethyldodeca-2,10-diene-4,8-dione?
The canonical SMILES for (10E)-12-(2-hydroxy-5-methoxy-3-methylphenyl)-2,10-dimethyldodeca-2,10-diene-4,8-dione is COc1cc(C)c(O)c(C/C=C(\C)CC(=O)CCCC(=O)C=C(C)C)c1.
What is the InChIKey of (10E)-12-(2-hydroxy-5-methoxy-3-methylphenyl)-2,10-dimethyldodeca-2,10-diene-4,8-dione?
The InChIKey is CVEFQWHXBDODSR-CXUHLZMHSA-N. The full InChI is InChI=1S/C22H30O4/c1-15(2)11-19(23)7-6-8-20(24)12-16(3)9-10-18-14-21(26-5)13-17(4)22(18)25/h9,11,13-14,25H,6-8,10,12H2,1-5H3/b16-9+.
What are the key properties of (10E)-12-(2-hydroxy-5-methoxy-3-methylphenyl)-2,10-dimethyldodeca-2,10-diene-4,8-dione?
(10E)-12-(2-hydroxy-5-methoxy-3-methylphenyl)-2,10-dimethyldodeca-2,10-diene-4,8-dione has a molecular weight of 358.48 g/mol, XLogP of 4.86, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10E)-12-(2-hydroxy-5-methoxy-3-methylphenyl)-2,10-dimethyldodeca-2,10-diene-4,8-dione is sourced from PubChem (CID 6439349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).