3-(5,5-dimethylhex-1-enyl)-4-hydroxynaphthalene-1,2-dione

C18H20O3 — CID 67591971

IUPAC3-(5,5-dimethylhex-1-enyl)-4-hydroxynaphthalene-1,2-dione
SMILESCC(C)(C)CCC=CC1=C(O)c2ccccc2C(=O)C1=O
InChIInChI=1S/C18H20O3/c1-18(2,3)11-7-6-10-14-15(19)12-8-4-5-9-13(12)16(20)17(14)21/h4-6,8-10,19H,7,11H2,1-3H3
InChIKeyCTERKOFFQANJRE-UHFFFAOYSA-N
MW284.35 g/mol
LogP4.10
Rot. Bonds3

About 3-(5,5-dimethylhex-1-enyl)-4-hydroxynaphthalene-1,2-dione

3-(5,5-dimethylhex-1-enyl)-4-hydroxynaphthalene-1,2-dione (PubChem CID 67591971) has the molecular formula C18H20O3 and a molecular weight of 284.35 g/mol. Its IUPAC name is 3-(5,5-dimethylhex-1-enyl)-4-hydroxynaphthalene-1,2-dione.

Molecular Properties

Compound Name3-(5,5-dimethylhex-1-enyl)-4-hydroxynaphthalene-1,2-dione
PubChem CID67591971
Molecular FormulaC18H20O3
Molecular Weight284.35 g/mol
Exact Mass284.14
IUPAC Name3-(5,5-dimethylhex-1-enyl)-4-hydroxynaphthalene-1,2-dione
SMILESCC(C)(C)CCC=CC1=C(O)c2ccccc2C(=O)C1=O
InChIInChI=1S/C18H20O3/c1-18(2,3)11-7-6-10-14-15(19)12-8-4-5-9-13(12)16(20)17(14)21/h4-6,8-10,19H,7,11H2,1-3H3
InChIKeyCTERKOFFQANJRE-UHFFFAOYSA-N
XLogP4.10
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5,5-dimethylhex-1-enyl)-4-hydroxynaphthalene-1,2-dione?
The IUPAC name of 3-(5,5-dimethylhex-1-enyl)-4-hydroxynaphthalene-1,2-dione (CID 67591971) is 3-(5,5-dimethylhex-1-enyl)-4-hydroxynaphthalene-1,2-dione.
What is the SMILES notation for 3-(5,5-dimethylhex-1-enyl)-4-hydroxynaphthalene-1,2-dione?
The canonical SMILES for 3-(5,5-dimethylhex-1-enyl)-4-hydroxynaphthalene-1,2-dione is CC(C)(C)CCC=CC1=C(O)c2ccccc2C(=O)C1=O.
What is the InChIKey of 3-(5,5-dimethylhex-1-enyl)-4-hydroxynaphthalene-1,2-dione?
The InChIKey is CTERKOFFQANJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3/c1-18(2,3)11-7-6-10-14-15(19)12-8-4-5-9-13(12)16(20)17(14)21/h4-6,8-10,19H,7,11H2,1-3H3.
What are the key properties of 3-(5,5-dimethylhex-1-enyl)-4-hydroxynaphthalene-1,2-dione?
3-(5,5-dimethylhex-1-enyl)-4-hydroxynaphthalene-1,2-dione has a molecular weight of 284.35 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,5-dimethylhex-1-enyl)-4-hydroxynaphthalene-1,2-dione is sourced from PubChem (CID 67591971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).