4-hydroxybenzoic acid;2-methylpropyl 4-hydroxybenzoate

C18H20O6 — CID 159405948

IUPAC4-hydroxybenzoic acid;2-methylpropyl 4-hydroxybenzoate
SMILESCC(C)COC(=O)c1ccc(O)cc1.O=C(O)c1ccc(O)cc1
InChIInChI=1S/C11H14O3.C7H6O3/c1-8(2)7-14-11(13)9-3-5-10(12)6-4-9;8-6-3-1-5(2-4-6)7(9)10/h3-6,8,12H,7H2,1-2H3;1-4,8H,(H,9,10)
InChIKeyLNYKMFZJQUIERP-UHFFFAOYSA-N
MW332.35 g/mol
LogP3.30
Rot. Bonds4

About 4-hydroxybenzoic acid;2-methylpropyl 4-hydroxybenzoate

4-hydroxybenzoic acid;2-methylpropyl 4-hydroxybenzoate (PubChem CID 159405948) has the molecular formula C18H20O6 and a molecular weight of 332.35 g/mol. Its IUPAC name is 4-hydroxybenzoic acid;2-methylpropyl 4-hydroxybenzoate.

Molecular Properties

Compound Name4-hydroxybenzoic acid;2-methylpropyl 4-hydroxybenzoate
PubChem CID159405948
Molecular FormulaC18H20O6
Molecular Weight332.35 g/mol
Exact Mass332.13
IUPAC Name4-hydroxybenzoic acid;2-methylpropyl 4-hydroxybenzoate
SMILESCC(C)COC(=O)c1ccc(O)cc1.O=C(O)c1ccc(O)cc1
InChIInChI=1S/C11H14O3.C7H6O3/c1-8(2)7-14-11(13)9-3-5-10(12)6-4-9;8-6-3-1-5(2-4-6)7(9)10/h3-6,8,12H,7H2,1-2H3;1-4,8H,(H,9,10)
InChIKeyLNYKMFZJQUIERP-UHFFFAOYSA-N
XLogP3.30
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-methylpropyl 4-hydroxybenzoate;propan-2-yl 4-hydroxybenzoate
CID 70155942
4-hydroxy-2-(2-methylpropyl)benzoic acid;2-methylpropyl 4-hydroxybenzoate
CID 159650836
ethyl 4-hydroxybenzoate;bis(4-hydroxybenzoic acid)
CID 162068565
2-methylpropyl 4-aminobenzoate
CID 23616374
5-(2-methylpropoxycarbonyl)benzene-1,3-dicarboxylic acid
CID 91210060
2,6-dimethylheptyl 4-hydroxybenzoate
CID 15176802
2-methylpropyl 4-(hydroxymethyl)benzoate
CID 150293038
cesium 4-(2-methylpropoxycarbonyl)benzoate
CID 175246197
4-(2-methylpentoxycarbonyl)benzoic acid
CID 174193662
2-methylpropyl benzoate;2-methylpropyl 2-methylpropanoate
CID 174922501
4-hydroxybenzoic acid;methyl 4-hydroxybenzoate
CID 67377011
2-methylpropyl 4-phenylmethoxybenzoate
CID 19702441

Frequently Asked Questions

What is the IUPAC name of 4-hydroxybenzoic acid;2-methylpropyl 4-hydroxybenzoate?
The IUPAC name of 4-hydroxybenzoic acid;2-methylpropyl 4-hydroxybenzoate (CID 159405948) is 4-hydroxybenzoic acid;2-methylpropyl 4-hydroxybenzoate.
What is the SMILES notation for 4-hydroxybenzoic acid;2-methylpropyl 4-hydroxybenzoate?
The canonical SMILES for 4-hydroxybenzoic acid;2-methylpropyl 4-hydroxybenzoate is CC(C)COC(=O)c1ccc(O)cc1.O=C(O)c1ccc(O)cc1.
What is the InChIKey of 4-hydroxybenzoic acid;2-methylpropyl 4-hydroxybenzoate?
The InChIKey is LNYKMFZJQUIERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3.C7H6O3/c1-8(2)7-14-11(13)9-3-5-10(12)6-4-9;8-6-3-1-5(2-4-6)7(9)10/h3-6,8,12H,7H2,1-2H3;1-4,8H,(H,9,10).
What are the key properties of 4-hydroxybenzoic acid;2-methylpropyl 4-hydroxybenzoate?
4-hydroxybenzoic acid;2-methylpropyl 4-hydroxybenzoate has a molecular weight of 332.35 g/mol, XLogP of 3.30, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybenzoic acid;2-methylpropyl 4-hydroxybenzoate is sourced from PubChem (CID 159405948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).