3-benzyl-4-dodecyl-2-hydroxybenzoic acid

C26H36O3 — CID 175045480

IUPAC3-benzyl-4-dodecyl-2-hydroxybenzoic acid
SMILESCCCCCCCCCCCCc1ccc(C(=O)O)c(O)c1Cc1ccccc1
InChIInChI=1S/C26H36O3/c1-2-3-4-5-6-7-8-9-10-14-17-22-18-19-23(26(28)29)25(27)24(22)20-21-15-12-11-13-16-21/h11-13,15-16,18-19,27H,2-10,14,17,20H2,1H3,(H,28,29)
InChIKeyRGKWIOAWRLTMEZ-UHFFFAOYSA-N
MW396.57 g/mol
LogP7.14
Rot. Bonds14

About 3-benzyl-4-dodecyl-2-hydroxybenzoic acid

3-benzyl-4-dodecyl-2-hydroxybenzoic acid (PubChem CID 175045480) has the molecular formula C26H36O3 and a molecular weight of 396.57 g/mol. Its IUPAC name is 3-benzyl-4-dodecyl-2-hydroxybenzoic acid.

Molecular Properties

Compound Name3-benzyl-4-dodecyl-2-hydroxybenzoic acid
PubChem CID175045480
Molecular FormulaC26H36O3
Molecular Weight396.57 g/mol
Exact Mass396.27
IUPAC Name3-benzyl-4-dodecyl-2-hydroxybenzoic acid
SMILESCCCCCCCCCCCCc1ccc(C(=O)O)c(O)c1Cc1ccccc1
InChIInChI=1S/C26H36O3/c1-2-3-4-5-6-7-8-9-10-14-17-22-18-19-23(26(28)29)25(27)24(22)20-21-15-12-11-13-16-21/h11-13,15-16,18-19,27H,2-10,14,17,20H2,1H3,(H,28,29)
InChIKeyRGKWIOAWRLTMEZ-UHFFFAOYSA-N
XLogP7.14
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.57
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-3,4-di(pentadecyl)benzoic acid
CID 139798783
4-dodecyl-2,3-dihydroxybenzoic acid
CID 21475788
3-benzyl-4-butylphthalic acid;phthalic acid
CID 157450926
4-benzyl-3-methyl-2-pentylbenzoic acid
CID 70258572
3-decyl-2-hydroxy-4-(5-hydroxyoctyl)benzoic acid
CID 141156337
2,3-bis[(4-hexylphenyl)methyl]terephthalic acid
CID 141067954
3-heptyl-2-hydroxybenzoic acid
CID 67845198
3-nonyl-4-octylphthalic acid
CID 54095595
3-benzyl-2-hydroxy-4-methylbenzoic acid
CID 122423561
bis(3,4-dibutylphthalic acid);3,4-di(nonyl)phthalic acid
CID 87150790
azane;2-octylbenzoic acid
CID 70171834
CID 159889030
CID 159889030

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-dodecyl-2-hydroxybenzoic acid?
The IUPAC name of 3-benzyl-4-dodecyl-2-hydroxybenzoic acid (CID 175045480) is 3-benzyl-4-dodecyl-2-hydroxybenzoic acid.
What is the SMILES notation for 3-benzyl-4-dodecyl-2-hydroxybenzoic acid?
The canonical SMILES for 3-benzyl-4-dodecyl-2-hydroxybenzoic acid is CCCCCCCCCCCCc1ccc(C(=O)O)c(O)c1Cc1ccccc1.
What is the InChIKey of 3-benzyl-4-dodecyl-2-hydroxybenzoic acid?
The InChIKey is RGKWIOAWRLTMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O3/c1-2-3-4-5-6-7-8-9-10-14-17-22-18-19-23(26(28)29)25(27)24(22)20-21-15-12-11-13-16-21/h11-13,15-16,18-19,27H,2-10,14,17,20H2,1H3,(H,28,29).
What are the key properties of 3-benzyl-4-dodecyl-2-hydroxybenzoic acid?
3-benzyl-4-dodecyl-2-hydroxybenzoic acid has a molecular weight of 396.57 g/mol, XLogP of 7.14, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-dodecyl-2-hydroxybenzoic acid is sourced from PubChem (CID 175045480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).