2,3,5-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde

C15H16O4 — CID 152597164

IUPAC2,3,5-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde
SMILESCc1ccc2c(C=O)c(O)c(O)c(C(C)C)c2c1O
InChIInChI=1S/C15H16O4/c1-7(2)11-12-9(5-4-8(3)13(12)17)10(6-16)14(18)15(11)19/h4-7,17-19H,1-3H3
InChIKeyYWSTWDKEPGIYMM-UHFFFAOYSA-N
MW260.29 g/mol
LogP3.20
Rot. Bonds2

About 2,3,5-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde

2,3,5-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde (PubChem CID 152597164) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is 2,3,5-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde.

Molecular Properties

Compound Name2,3,5-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde
PubChem CID152597164
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name2,3,5-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde
SMILESCc1ccc2c(C=O)c(O)c(O)c(C(C)C)c2c1O
InChIInChI=1S/C15H16O4/c1-7(2)11-12-9(5-4-8(3)13(12)17)10(6-16)14(18)15(11)19/h4-7,17-19H,1-3H3
InChIKeyYWSTWDKEPGIYMM-UHFFFAOYSA-N
XLogP3.20
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,5-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde?
The IUPAC name of 2,3,5-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde (CID 152597164) is 2,3,5-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde.
What is the SMILES notation for 2,3,5-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde?
The canonical SMILES for 2,3,5-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde is Cc1ccc2c(C=O)c(O)c(O)c(C(C)C)c2c1O.
What is the InChIKey of 2,3,5-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde?
The InChIKey is YWSTWDKEPGIYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O4/c1-7(2)11-12-9(5-4-8(3)13(12)17)10(6-16)14(18)15(11)19/h4-7,17-19H,1-3H3.
What are the key properties of 2,3,5-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde?
2,3,5-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde has a molecular weight of 260.29 g/mol, XLogP of 3.20, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde is sourced from PubChem (CID 152597164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).