6-[1-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]naphthalene-2-carboxylic acid

C29H36O4 — CID 69467144

IUPAC6-[1-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]naphthalene-2-carboxylic acid
SMILESCCC(CCc1ccc(OCC(O)C(C)(C)C)c(C)c1)c1ccc2cc(C(=O)O)ccc2c1
InChIInChI=1S/C29H36O4/c1-6-21(22-10-11-24-17-25(28(31)32)13-12-23(24)16-22)9-7-20-8-14-26(19(2)15-20)33-18-27(30)29(3,4)5/h8,10-17,21,27,30H,6-7,9,18H2,1-5H3,(H,31,32)
InChIKeyCIOBBANXMUXELB-UHFFFAOYSA-N
MW448.60 g/mol
LogP6.76
Rot. Bonds9

About 6-[1-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]naphthalene-2-carboxylic acid

6-[1-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]naphthalene-2-carboxylic acid (PubChem CID 69467144) has the molecular formula C29H36O4 and a molecular weight of 448.60 g/mol. Its IUPAC name is 6-[1-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-[1-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]naphthalene-2-carboxylic acid
PubChem CID69467144
Molecular FormulaC29H36O4
Molecular Weight448.60 g/mol
Exact Mass448.26
IUPAC Name6-[1-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]naphthalene-2-carboxylic acid
SMILESCCC(CCc1ccc(OCC(O)C(C)(C)C)c(C)c1)c1ccc2cc(C(=O)O)ccc2c1
InChIInChI=1S/C29H36O4/c1-6-21(22-10-11-24-17-25(28(31)32)13-12-23(24)16-22)9-7-20-8-14-26(19(2)15-20)33-18-27(30)29(3,4)5/h8,10-17,21,27,30H,6-7,9,18H2,1-5H3,(H,31,32)
InChIKeyCIOBBANXMUXELB-UHFFFAOYSA-N
XLogP6.76
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.60
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]naphthalene-2-carboxylic acid?
The IUPAC name of 6-[1-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]naphthalene-2-carboxylic acid (CID 69467144) is 6-[1-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]naphthalene-2-carboxylic acid.
What is the SMILES notation for 6-[1-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]naphthalene-2-carboxylic acid?
The canonical SMILES for 6-[1-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]naphthalene-2-carboxylic acid is CCC(CCc1ccc(OCC(O)C(C)(C)C)c(C)c1)c1ccc2cc(C(=O)O)ccc2c1.
What is the InChIKey of 6-[1-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]naphthalene-2-carboxylic acid?
The InChIKey is CIOBBANXMUXELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36O4/c1-6-21(22-10-11-24-17-25(28(31)32)13-12-23(24)16-22)9-7-20-8-14-26(19(2)15-20)33-18-27(30)29(3,4)5/h8,10-17,21,27,30H,6-7,9,18H2,1-5H3,(H,31,32).
What are the key properties of 6-[1-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]naphthalene-2-carboxylic acid?
6-[1-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]naphthalene-2-carboxylic acid has a molecular weight of 448.60 g/mol, XLogP of 6.76, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 69467144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).