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

C17H18O4 — CID 620284

IUPACmethyl 1,4-dihydroxy-3-(3-methylbut-2-enyl)naphthalene-2-carboxylate
SMILESCOC(=O)c1c(CC=C(C)C)c(O)c2ccccc2c1O
InChIInChI=1S/C17H18O4/c1-10(2)8-9-13-14(17(20)21-3)16(19)12-7-5-4-6-11(12)15(13)18/h4-8,18-19H,9H2,1-3H3
InChIKeyYPUZLFZWAYMSMH-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.55
Rot. Bonds3

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

methyl 1,4-dihydroxy-3-(3-methylbut-2-enyl)naphthalene-2-carboxylate (PubChem CID 620284) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is methyl 1,4-dihydroxy-3-(3-methylbut-2-enyl)naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 1,4-dihydroxy-3-(3-methylbut-2-enyl)naphthalene-2-carboxylate
PubChem CID620284
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Namemethyl 1,4-dihydroxy-3-(3-methylbut-2-enyl)naphthalene-2-carboxylate
SMILESCOC(=O)c1c(CC=C(C)C)c(O)c2ccccc2c1O
InChIInChI=1S/C17H18O4/c1-10(2)8-9-13-14(17(20)21-3)16(19)12-7-5-4-6-11(12)15(13)18/h4-8,18-19H,9H2,1-3H3
InChIKeyYPUZLFZWAYMSMH-UHFFFAOYSA-N
XLogP3.55
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 1,4-dihydroxy-3-(3-methylbut-2-enyl)naphthalene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1,4-dihydroxy-3-(3-methylbut-2-enyl)naphthalene-2-carboxylate?
The IUPAC name of methyl 1,4-dihydroxy-3-(3-methylbut-2-enyl)naphthalene-2-carboxylate (CID 620284) is methyl 1,4-dihydroxy-3-(3-methylbut-2-enyl)naphthalene-2-carboxylate.
What is the SMILES notation for methyl 1,4-dihydroxy-3-(3-methylbut-2-enyl)naphthalene-2-carboxylate?
The canonical SMILES for methyl 1,4-dihydroxy-3-(3-methylbut-2-enyl)naphthalene-2-carboxylate is COC(=O)c1c(CC=C(C)C)c(O)c2ccccc2c1O.
What is the InChIKey of methyl 1,4-dihydroxy-3-(3-methylbut-2-enyl)naphthalene-2-carboxylate?
The InChIKey is YPUZLFZWAYMSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4/c1-10(2)8-9-13-14(17(20)21-3)16(19)12-7-5-4-6-11(12)15(13)18/h4-8,18-19H,9H2,1-3H3.
What are the key properties of methyl 1,4-dihydroxy-3-(3-methylbut-2-enyl)naphthalene-2-carboxylate?
methyl 1,4-dihydroxy-3-(3-methylbut-2-enyl)naphthalene-2-carboxylate has a molecular weight of 286.33 g/mol, XLogP of 3.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,4-dihydroxy-3-(3-methylbut-2-enyl)naphthalene-2-carboxylate is sourced from PubChem (CID 620284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).