(3-methylphenyl)methyl 2-hydroxy-5-(2-methylheptan-2-yl)benzoate

C23H30O3 — CID 91506796

IUPAC(3-methylphenyl)methyl 2-hydroxy-5-(2-methylheptan-2-yl)benzoate
SMILESCCCCCC(C)(C)c1ccc(O)c(C(=O)OCc2cccc(C)c2)c1
InChIInChI=1S/C23H30O3/c1-5-6-7-13-23(3,4)19-11-12-21(24)20(15-19)22(25)26-16-18-10-8-9-17(2)14-18/h8-12,14-15,24H,5-7,13,16H2,1-4H3
InChIKeyPPMMDTSOJPXEQK-UHFFFAOYSA-N
MW354.49 g/mol
LogP5.92
Rot. Bonds8

About (3-methylphenyl)methyl 2-hydroxy-5-(2-methylheptan-2-yl)benzoate

(3-methylphenyl)methyl 2-hydroxy-5-(2-methylheptan-2-yl)benzoate (PubChem CID 91506796) has the molecular formula C23H30O3 and a molecular weight of 354.49 g/mol. Its IUPAC name is (3-methylphenyl)methyl 2-hydroxy-5-(2-methylheptan-2-yl)benzoate.

Molecular Properties

Compound Name(3-methylphenyl)methyl 2-hydroxy-5-(2-methylheptan-2-yl)benzoate
PubChem CID91506796
Molecular FormulaC23H30O3
Molecular Weight354.49 g/mol
Exact Mass354.22
IUPAC Name(3-methylphenyl)methyl 2-hydroxy-5-(2-methylheptan-2-yl)benzoate
SMILESCCCCCC(C)(C)c1ccc(O)c(C(=O)OCc2cccc(C)c2)c1
InChIInChI=1S/C23H30O3/c1-5-6-7-13-23(3,4)19-11-12-21(24)20(15-19)22(25)26-16-18-10-8-9-17(2)14-18/h8-12,14-15,24H,5-7,13,16H2,1-4H3
InChIKeyPPMMDTSOJPXEQK-UHFFFAOYSA-N
XLogP5.92
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.49
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-methylphenyl)methyl 5-bromo-2-hydroxybenzoate
CID 7786463
(3-methylphenyl)methyl 2-amino-3-methylbenzoate
CID 60730677
(3-methylphenyl)methyl 3-hydroxybenzoate
CID 44587285
(3-bromophenyl)methyl 5-bromo-2-hydroxybenzoate
CID 7786444
bis[(3-methylphenyl)methyl] pentanedioate
CID 91711013
2,5-bis(2-methylheptan-2-yl)phenol
CID 87703895
benzyl 2-hydroxy-5-iodobenzoate
CID 10760569
bis(2-[2-hydroxy-5-(2-methylheptan-2-yl)phenyl]sulfanyl-4-(2-methylheptan-2-yl)phenol);nickel
CID 87330010
(3-methylphenyl)methyl 5-amino-2,3-dichlorobenzoate
CID 107199230
(3-tert-butylphenyl)methyl docosanoate
CID 91029911
(3-methylphenyl)methyl 2-chloro-4-nitrobenzoate
CID 7722284
ethyl 2-[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-2-oxoacetate
CID 117415024

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)methyl 2-hydroxy-5-(2-methylheptan-2-yl)benzoate?
The IUPAC name of (3-methylphenyl)methyl 2-hydroxy-5-(2-methylheptan-2-yl)benzoate (CID 91506796) is (3-methylphenyl)methyl 2-hydroxy-5-(2-methylheptan-2-yl)benzoate.
What is the SMILES notation for (3-methylphenyl)methyl 2-hydroxy-5-(2-methylheptan-2-yl)benzoate?
The canonical SMILES for (3-methylphenyl)methyl 2-hydroxy-5-(2-methylheptan-2-yl)benzoate is CCCCCC(C)(C)c1ccc(O)c(C(=O)OCc2cccc(C)c2)c1.
What is the InChIKey of (3-methylphenyl)methyl 2-hydroxy-5-(2-methylheptan-2-yl)benzoate?
The InChIKey is PPMMDTSOJPXEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O3/c1-5-6-7-13-23(3,4)19-11-12-21(24)20(15-19)22(25)26-16-18-10-8-9-17(2)14-18/h8-12,14-15,24H,5-7,13,16H2,1-4H3.
What are the key properties of (3-methylphenyl)methyl 2-hydroxy-5-(2-methylheptan-2-yl)benzoate?
(3-methylphenyl)methyl 2-hydroxy-5-(2-methylheptan-2-yl)benzoate has a molecular weight of 354.49 g/mol, XLogP of 5.92, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)methyl 2-hydroxy-5-(2-methylheptan-2-yl)benzoate is sourced from PubChem (CID 91506796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).