4-hydroxy-2-(3-methylbut-3-enyl)benzoic acid;3-methylbut-3-enyl 4-hydroxybenzoate

C24H28O6 — CID 161024842

IUPAC4-hydroxy-2-(3-methylbut-3-enyl)benzoic acid;3-methylbut-3-enyl 4-hydroxybenzoate
SMILESC=C(C)CCOC(=O)c1ccc(O)cc1.C=C(C)CCc1cc(O)ccc1C(=O)O
InChIInChI=1S/2C12H14O3/c1-9(2)7-8-15-12(14)10-3-5-11(13)6-4-10;1-8(2)3-4-9-7-10(13)5-6-11(9)12(14)15/h3-6,13H,1,7-8H2,2H3;5-7,13H,1,3-4H2,2H3,(H,14,15)
InChIKeyTYVPKHCGIMRUSI-UHFFFAOYSA-N
MW412.48 g/mol
LogP5.11
Rot. Bonds8

About 4-hydroxy-2-(3-methylbut-3-enyl)benzoic acid;3-methylbut-3-enyl 4-hydroxybenzoate

4-hydroxy-2-(3-methylbut-3-enyl)benzoic acid;3-methylbut-3-enyl 4-hydroxybenzoate (PubChem CID 161024842) has the molecular formula C24H28O6 and a molecular weight of 412.48 g/mol. Its IUPAC name is 4-hydroxy-2-(3-methylbut-3-enyl)benzoic acid;3-methylbut-3-enyl 4-hydroxybenzoate.

Molecular Properties

Compound Name4-hydroxy-2-(3-methylbut-3-enyl)benzoic acid;3-methylbut-3-enyl 4-hydroxybenzoate
PubChem CID161024842
Molecular FormulaC24H28O6
Molecular Weight412.48 g/mol
Exact Mass412.19
IUPAC Name4-hydroxy-2-(3-methylbut-3-enyl)benzoic acid;3-methylbut-3-enyl 4-hydroxybenzoate
SMILESC=C(C)CCOC(=O)c1ccc(O)cc1.C=C(C)CCc1cc(O)ccc1C(=O)O
InChIInChI=1S/2C12H14O3/c1-9(2)7-8-15-12(14)10-3-5-11(13)6-4-10;1-8(2)3-4-9-7-10(13)5-6-11(9)12(14)15/h3-6,13H,1,7-8H2,2H3;5-7,13H,1,3-4H2,2H3,(H,14,15)
InChIKeyTYVPKHCGIMRUSI-UHFFFAOYSA-N
XLogP5.11
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.48
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methylbut-3-enyl 4-hydroxybenzoate
CID 118490878
hexyl 4-hydroxybenzoate;2-hexyl-4-hydroxybenzoic acid
CID 161294107
4-hydroxy-2-(2-methylpropyl)benzoic acid;2-methylpropyl 4-hydroxybenzoate
CID 159650836
2-(2-methylprop-2-enoyloxy)ethyl 4-(4-hydroxyphenyl)benzoate
CID 89122297
2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 4-hydroxybenzoate
CID 118331665
2-(3-methyl-2-methylidenebutanoyl)oxyethyl 4-hydroxybenzoate
CID 89091469
2-[10-(2-carboxy-5-hydroxyphenyl)decyl]-4-hydroxybenzoic acid
CID 70479873
6-(4-hydroxybenzoyl)oxyhexyl 4-hydroxybenzoate
CID 19881496
10-(4-hydroxybenzoyl)oxydecyl 4-hydroxybenzoate
CID 3896266
4-hydroxy-2-methylbenzoic acid;4-hydroxy-2-propylbenzoic acid
CID 70586681
1-(5-hydroxy-2-prop-1-en-2-ylphenyl)propan-2-one
CID 89164195
propyl 4-hydroxybenzoate
CID 66683808

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(3-methylbut-3-enyl)benzoic acid;3-methylbut-3-enyl 4-hydroxybenzoate?
The IUPAC name of 4-hydroxy-2-(3-methylbut-3-enyl)benzoic acid;3-methylbut-3-enyl 4-hydroxybenzoate (CID 161024842) is 4-hydroxy-2-(3-methylbut-3-enyl)benzoic acid;3-methylbut-3-enyl 4-hydroxybenzoate.
What is the SMILES notation for 4-hydroxy-2-(3-methylbut-3-enyl)benzoic acid;3-methylbut-3-enyl 4-hydroxybenzoate?
The canonical SMILES for 4-hydroxy-2-(3-methylbut-3-enyl)benzoic acid;3-methylbut-3-enyl 4-hydroxybenzoate is C=C(C)CCOC(=O)c1ccc(O)cc1.C=C(C)CCc1cc(O)ccc1C(=O)O.
What is the InChIKey of 4-hydroxy-2-(3-methylbut-3-enyl)benzoic acid;3-methylbut-3-enyl 4-hydroxybenzoate?
The InChIKey is TYVPKHCGIMRUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H14O3/c1-9(2)7-8-15-12(14)10-3-5-11(13)6-4-10;1-8(2)3-4-9-7-10(13)5-6-11(9)12(14)15/h3-6,13H,1,7-8H2,2H3;5-7,13H,1,3-4H2,2H3,(H,14,15).
What are the key properties of 4-hydroxy-2-(3-methylbut-3-enyl)benzoic acid;3-methylbut-3-enyl 4-hydroxybenzoate?
4-hydroxy-2-(3-methylbut-3-enyl)benzoic acid;3-methylbut-3-enyl 4-hydroxybenzoate has a molecular weight of 412.48 g/mol, XLogP of 5.11, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(3-methylbut-3-enyl)benzoic acid;3-methylbut-3-enyl 4-hydroxybenzoate is sourced from PubChem (CID 161024842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).