6-(7-hydroxy-4-methyl-3-propan-2-ylideneheptyl)naphthalene-1,4-dione

C21H26O3 — CID 10449074

IUPAC6-(7-hydroxy-4-methyl-3-propan-2-ylideneheptyl)naphthalene-1,4-dione
SMILESCC(C)=C(CCc1ccc2c(c1)C(=O)C=CC2=O)C(C)CCCO
InChIInChI=1S/C21H26O3/c1-14(2)17(15(3)5-4-12-22)8-6-16-7-9-18-19(13-16)21(24)11-10-20(18)23/h7,9-11,13,15,22H,4-6,8,12H2,1-3H3
InChIKeyKDIWZUVZDDCMPQ-UHFFFAOYSA-N
MW326.44 g/mol
LogP4.30
Rot. Bonds7

About 6-(7-hydroxy-4-methyl-3-propan-2-ylideneheptyl)naphthalene-1,4-dione

6-(7-hydroxy-4-methyl-3-propan-2-ylideneheptyl)naphthalene-1,4-dione (PubChem CID 10449074) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is 6-(7-hydroxy-4-methyl-3-propan-2-ylideneheptyl)naphthalene-1,4-dione.

Molecular Properties

Compound Name6-(7-hydroxy-4-methyl-3-propan-2-ylideneheptyl)naphthalene-1,4-dione
PubChem CID10449074
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name6-(7-hydroxy-4-methyl-3-propan-2-ylideneheptyl)naphthalene-1,4-dione
SMILESCC(C)=C(CCc1ccc2c(c1)C(=O)C=CC2=O)C(C)CCCO
InChIInChI=1S/C21H26O3/c1-14(2)17(15(3)5-4-12-22)8-6-16-7-9-18-19(13-16)21(24)11-10-20(18)23/h7,9-11,13,15,22H,4-6,8,12H2,1-3H3
InChIKeyKDIWZUVZDDCMPQ-UHFFFAOYSA-N
XLogP4.30
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(7-hydroxy-4-methyl-3-propan-2-ylideneheptyl)naphthalene-1,4-dione?
The IUPAC name of 6-(7-hydroxy-4-methyl-3-propan-2-ylideneheptyl)naphthalene-1,4-dione (CID 10449074) is 6-(7-hydroxy-4-methyl-3-propan-2-ylideneheptyl)naphthalene-1,4-dione.
What is the SMILES notation for 6-(7-hydroxy-4-methyl-3-propan-2-ylideneheptyl)naphthalene-1,4-dione?
The canonical SMILES for 6-(7-hydroxy-4-methyl-3-propan-2-ylideneheptyl)naphthalene-1,4-dione is CC(C)=C(CCc1ccc2c(c1)C(=O)C=CC2=O)C(C)CCCO.
What is the InChIKey of 6-(7-hydroxy-4-methyl-3-propan-2-ylideneheptyl)naphthalene-1,4-dione?
The InChIKey is KDIWZUVZDDCMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3/c1-14(2)17(15(3)5-4-12-22)8-6-16-7-9-18-19(13-16)21(24)11-10-20(18)23/h7,9-11,13,15,22H,4-6,8,12H2,1-3H3.
What are the key properties of 6-(7-hydroxy-4-methyl-3-propan-2-ylideneheptyl)naphthalene-1,4-dione?
6-(7-hydroxy-4-methyl-3-propan-2-ylideneheptyl)naphthalene-1,4-dione has a molecular weight of 326.44 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(7-hydroxy-4-methyl-3-propan-2-ylideneheptyl)naphthalene-1,4-dione is sourced from PubChem (CID 10449074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).