2-[(5E,8E)-10-hydroxydeca-5,8-dienyl]-3-methylnaphthalene-1,4-dione

C21H24O3 — CID 73388941

IUPAC2-[(5E,8E)-10-hydroxydeca-5,8-dienyl]-3-methylnaphthalene-1,4-dione
SMILESCC1=C(CCCC/C=C/C/C=C/CO)C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H24O3/c1-16-17(12-8-6-4-2-3-5-7-11-15-22)21(24)19-14-10-9-13-18(19)20(16)23/h2-3,7,9-11,13-14,22H,4-6,8,12,15H2,1H3/b3-2+,11-7+
InChIKeyWAXIFTIATZBGGS-LFWRRJNUSA-N
MW324.42 g/mol
LogP4.44
Rot. Bonds8

About 2-[(5E,8E)-10-hydroxydeca-5,8-dienyl]-3-methylnaphthalene-1,4-dione

2-[(5E,8E)-10-hydroxydeca-5,8-dienyl]-3-methylnaphthalene-1,4-dione (PubChem CID 73388941) has the molecular formula C21H24O3 and a molecular weight of 324.42 g/mol. Its IUPAC name is 2-[(5E,8E)-10-hydroxydeca-5,8-dienyl]-3-methylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-[(5E,8E)-10-hydroxydeca-5,8-dienyl]-3-methylnaphthalene-1,4-dione
PubChem CID73388941
Molecular FormulaC21H24O3
Molecular Weight324.42 g/mol
Exact Mass324.17
IUPAC Name2-[(5E,8E)-10-hydroxydeca-5,8-dienyl]-3-methylnaphthalene-1,4-dione
SMILESCC1=C(CCCC/C=C/C/C=C/CO)C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H24O3/c1-16-17(12-8-6-4-2-3-5-7-11-15-22)21(24)19-14-10-9-13-18(19)20(16)23/h2-3,7,9-11,13-14,22H,4-6,8,12,15H2,1H3/b3-2+,11-7+
InChIKeyWAXIFTIATZBGGS-LFWRRJNUSA-N
XLogP4.44
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5E,8E)-10-hydroxydeca-5,8-dienyl]-3-methylnaphthalene-1,4-dione?
The IUPAC name of 2-[(5E,8E)-10-hydroxydeca-5,8-dienyl]-3-methylnaphthalene-1,4-dione (CID 73388941) is 2-[(5E,8E)-10-hydroxydeca-5,8-dienyl]-3-methylnaphthalene-1,4-dione.
What is the SMILES notation for 2-[(5E,8E)-10-hydroxydeca-5,8-dienyl]-3-methylnaphthalene-1,4-dione?
The canonical SMILES for 2-[(5E,8E)-10-hydroxydeca-5,8-dienyl]-3-methylnaphthalene-1,4-dione is CC1=C(CCCC/C=C/C/C=C/CO)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(5E,8E)-10-hydroxydeca-5,8-dienyl]-3-methylnaphthalene-1,4-dione?
The InChIKey is WAXIFTIATZBGGS-LFWRRJNUSA-N. The full InChI is InChI=1S/C21H24O3/c1-16-17(12-8-6-4-2-3-5-7-11-15-22)21(24)19-14-10-9-13-18(19)20(16)23/h2-3,7,9-11,13-14,22H,4-6,8,12,15H2,1H3/b3-2+,11-7+.
What are the key properties of 2-[(5E,8E)-10-hydroxydeca-5,8-dienyl]-3-methylnaphthalene-1,4-dione?
2-[(5E,8E)-10-hydroxydeca-5,8-dienyl]-3-methylnaphthalene-1,4-dione has a molecular weight of 324.42 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E,8E)-10-hydroxydeca-5,8-dienyl]-3-methylnaphthalene-1,4-dione is sourced from PubChem (CID 73388941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).