2-methyl-3-(3-methylbut-2-enyl)naphthalene-1,4-diol

C16H18O2 — CID 46873831

IUPAC2-methyl-3-(3-methylbut-2-enyl)naphthalene-1,4-diol
SMILESCC(C)=CCc1c(C)c(O)c2ccccc2c1O
InChIInChI=1S/C16H18O2/c1-10(2)8-9-12-11(3)15(17)13-6-4-5-7-14(13)16(12)18/h4-8,17-18H,9H2,1-3H3
InChIKeyNDCOZNXXVWWVAO-UHFFFAOYSA-N
MW242.32 g/mol
LogP4.07
Rot. Bonds2

About 2-methyl-3-(3-methylbut-2-enyl)naphthalene-1,4-diol

2-methyl-3-(3-methylbut-2-enyl)naphthalene-1,4-diol (PubChem CID 46873831) has the molecular formula C16H18O2 and a molecular weight of 242.32 g/mol. Its IUPAC name is 2-methyl-3-(3-methylbut-2-enyl)naphthalene-1,4-diol.

Molecular Properties

Compound Name2-methyl-3-(3-methylbut-2-enyl)naphthalene-1,4-diol
PubChem CID46873831
Molecular FormulaC16H18O2
Molecular Weight242.32 g/mol
Exact Mass242.13
IUPAC Name2-methyl-3-(3-methylbut-2-enyl)naphthalene-1,4-diol
SMILESCC(C)=CCc1c(C)c(O)c2ccccc2c1O
InChIInChI=1S/C16H18O2/c1-10(2)8-9-12-11(3)15(17)13-6-4-5-7-14(13)16(12)18/h4-8,17-18H,9H2,1-3H3
InChIKeyNDCOZNXXVWWVAO-UHFFFAOYSA-N
XLogP4.07
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(3-methylbut-2-enyl)naphthalene-1,4-diol?
The IUPAC name of 2-methyl-3-(3-methylbut-2-enyl)naphthalene-1,4-diol (CID 46873831) is 2-methyl-3-(3-methylbut-2-enyl)naphthalene-1,4-diol.
What is the SMILES notation for 2-methyl-3-(3-methylbut-2-enyl)naphthalene-1,4-diol?
The canonical SMILES for 2-methyl-3-(3-methylbut-2-enyl)naphthalene-1,4-diol is CC(C)=CCc1c(C)c(O)c2ccccc2c1O.
What is the InChIKey of 2-methyl-3-(3-methylbut-2-enyl)naphthalene-1,4-diol?
The InChIKey is NDCOZNXXVWWVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O2/c1-10(2)8-9-12-11(3)15(17)13-6-4-5-7-14(13)16(12)18/h4-8,17-18H,9H2,1-3H3.
What are the key properties of 2-methyl-3-(3-methylbut-2-enyl)naphthalene-1,4-diol?
2-methyl-3-(3-methylbut-2-enyl)naphthalene-1,4-diol has a molecular weight of 242.32 g/mol, XLogP of 4.07, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(3-methylbut-2-enyl)naphthalene-1,4-diol is sourced from PubChem (CID 46873831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).