(4S)-1-hydroxy-4-methyl-4-(3-methylbutyl)-3-oxonaphthalene-2-carboxylic acid

C17H20O4 — CID 68871004

IUPAC(4S)-1-hydroxy-4-methyl-4-(3-methylbutyl)-3-oxonaphthalene-2-carboxylic acid
SMILESCC(C)CC[C@]1(C)C(=O)C(C(=O)O)=C(O)c2ccccc21
InChIInChI=1S/C17H20O4/c1-10(2)8-9-17(3)12-7-5-4-6-11(12)14(18)13(15(17)19)16(20)21/h4-7,10,18H,8-9H2,1-3H3,(H,20,21)/t17-/m0/s1
InChIKeyCEMSBBGBLWMGER-KRWDZBQOSA-N
MW288.34 g/mol
LogP3.32
Rot. Bonds4

About (4S)-1-hydroxy-4-methyl-4-(3-methylbutyl)-3-oxonaphthalene-2-carboxylic acid

(4S)-1-hydroxy-4-methyl-4-(3-methylbutyl)-3-oxonaphthalene-2-carboxylic acid (PubChem CID 68871004) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is (4S)-1-hydroxy-4-methyl-4-(3-methylbutyl)-3-oxonaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name(4S)-1-hydroxy-4-methyl-4-(3-methylbutyl)-3-oxonaphthalene-2-carboxylic acid
PubChem CID68871004
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Name(4S)-1-hydroxy-4-methyl-4-(3-methylbutyl)-3-oxonaphthalene-2-carboxylic acid
SMILESCC(C)CC[C@]1(C)C(=O)C(C(=O)O)=C(O)c2ccccc21
InChIInChI=1S/C17H20O4/c1-10(2)8-9-17(3)12-7-5-4-6-11(12)14(18)13(15(17)19)16(20)21/h4-7,10,18H,8-9H2,1-3H3,(H,20,21)/t17-/m0/s1
InChIKeyCEMSBBGBLWMGER-KRWDZBQOSA-N
XLogP3.32
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-hydroxy-4-methyl-4-(3-methylbutyl)-3-oxonaphthalene-2-carboxylic acid?
The IUPAC name of (4S)-1-hydroxy-4-methyl-4-(3-methylbutyl)-3-oxonaphthalene-2-carboxylic acid (CID 68871004) is (4S)-1-hydroxy-4-methyl-4-(3-methylbutyl)-3-oxonaphthalene-2-carboxylic acid.
What is the SMILES notation for (4S)-1-hydroxy-4-methyl-4-(3-methylbutyl)-3-oxonaphthalene-2-carboxylic acid?
The canonical SMILES for (4S)-1-hydroxy-4-methyl-4-(3-methylbutyl)-3-oxonaphthalene-2-carboxylic acid is CC(C)CC[C@]1(C)C(=O)C(C(=O)O)=C(O)c2ccccc21.
What is the InChIKey of (4S)-1-hydroxy-4-methyl-4-(3-methylbutyl)-3-oxonaphthalene-2-carboxylic acid?
The InChIKey is CEMSBBGBLWMGER-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H20O4/c1-10(2)8-9-17(3)12-7-5-4-6-11(12)14(18)13(15(17)19)16(20)21/h4-7,10,18H,8-9H2,1-3H3,(H,20,21)/t17-/m0/s1.
What are the key properties of (4S)-1-hydroxy-4-methyl-4-(3-methylbutyl)-3-oxonaphthalene-2-carboxylic acid?
(4S)-1-hydroxy-4-methyl-4-(3-methylbutyl)-3-oxonaphthalene-2-carboxylic acid has a molecular weight of 288.34 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-hydroxy-4-methyl-4-(3-methylbutyl)-3-oxonaphthalene-2-carboxylic acid is sourced from PubChem (CID 68871004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).