(7-hydroxy-1,8a-dimethyl-6-oxo-1,2-dihydronaphthalen-2-yl) (2E,4E)-6-methylocta-2,4-dienoate

C21H26O4 — CID 154812624

IUPAC(7-hydroxy-1,8a-dimethyl-6-oxo-1,2-dihydronaphthalen-2-yl) (2E,4E)-6-methylocta-2,4-dienoate
SMILESCCC(C)/C=C/C=C/C(=O)OC1C=CC2=CC(=O)C(O)=CC2(C)C1C
InChIInChI=1S/C21H26O4/c1-5-14(2)8-6-7-9-20(24)25-19-11-10-16-12-17(22)18(23)13-21(16,4)15(19)3/h6-15,19,23H,5H2,1-4H3/b8-6+,9-7+
InChIKeyXIQRWECUXAGJNR-CDJQDVQCSA-N
MW342.44 g/mol
LogP4.22
Rot. Bonds5

About (7-hydroxy-1,8a-dimethyl-6-oxo-1,2-dihydronaphthalen-2-yl) (2E,4E)-6-methylocta-2,4-dienoate

(7-hydroxy-1,8a-dimethyl-6-oxo-1,2-dihydronaphthalen-2-yl) (2E,4E)-6-methylocta-2,4-dienoate (PubChem CID 154812624) has the molecular formula C21H26O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is (7-hydroxy-1,8a-dimethyl-6-oxo-1,2-dihydronaphthalen-2-yl) (2E,4E)-6-methylocta-2,4-dienoate.

Molecular Properties

Compound Name(7-hydroxy-1,8a-dimethyl-6-oxo-1,2-dihydronaphthalen-2-yl) (2E,4E)-6-methylocta-2,4-dienoate
PubChem CID154812624
Molecular FormulaC21H26O4
Molecular Weight342.44 g/mol
Exact Mass342.18
IUPAC Name(7-hydroxy-1,8a-dimethyl-6-oxo-1,2-dihydronaphthalen-2-yl) (2E,4E)-6-methylocta-2,4-dienoate
SMILESCCC(C)/C=C/C=C/C(=O)OC1C=CC2=CC(=O)C(O)=CC2(C)C1C
InChIInChI=1S/C21H26O4/c1-5-14(2)8-6-7-9-20(24)25-19-11-10-16-12-17(22)18(23)13-21(16,4)15(19)3/h6-15,19,23H,5H2,1-4H3/b8-6+,9-7+
InChIKeyXIQRWECUXAGJNR-CDJQDVQCSA-N
XLogP4.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 (7-hydroxy-1,8a-dimethyl-6-oxo-1,2-dihydronaphthalen-2-yl) (2E,4E)-6-methylocta-2,4-dienoate?
The IUPAC name of (7-hydroxy-1,8a-dimethyl-6-oxo-1,2-dihydronaphthalen-2-yl) (2E,4E)-6-methylocta-2,4-dienoate (CID 154812624) is (7-hydroxy-1,8a-dimethyl-6-oxo-1,2-dihydronaphthalen-2-yl) (2E,4E)-6-methylocta-2,4-dienoate.
What is the SMILES notation for (7-hydroxy-1,8a-dimethyl-6-oxo-1,2-dihydronaphthalen-2-yl) (2E,4E)-6-methylocta-2,4-dienoate?
The canonical SMILES for (7-hydroxy-1,8a-dimethyl-6-oxo-1,2-dihydronaphthalen-2-yl) (2E,4E)-6-methylocta-2,4-dienoate is CCC(C)/C=C/C=C/C(=O)OC1C=CC2=CC(=O)C(O)=CC2(C)C1C.
What is the InChIKey of (7-hydroxy-1,8a-dimethyl-6-oxo-1,2-dihydronaphthalen-2-yl) (2E,4E)-6-methylocta-2,4-dienoate?
The InChIKey is XIQRWECUXAGJNR-CDJQDVQCSA-N. The full InChI is InChI=1S/C21H26O4/c1-5-14(2)8-6-7-9-20(24)25-19-11-10-16-12-17(22)18(23)13-21(16,4)15(19)3/h6-15,19,23H,5H2,1-4H3/b8-6+,9-7+.
What are the key properties of (7-hydroxy-1,8a-dimethyl-6-oxo-1,2-dihydronaphthalen-2-yl) (2E,4E)-6-methylocta-2,4-dienoate?
(7-hydroxy-1,8a-dimethyl-6-oxo-1,2-dihydronaphthalen-2-yl) (2E,4E)-6-methylocta-2,4-dienoate has a molecular weight of 342.44 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-hydroxy-1,8a-dimethyl-6-oxo-1,2-dihydronaphthalen-2-yl) (2E,4E)-6-methylocta-2,4-dienoate is sourced from PubChem (CID 154812624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).