4-methylbenzaldehyde;4-methylbenzoic acid;1,4-xylene

C24H26O3 — CID 20553533

IUPAC4-methylbenzaldehyde;4-methylbenzoic acid;1,4-xylene
SMILESCc1ccc(C(=O)O)cc1.Cc1ccc(C)cc1.Cc1ccc(C=O)cc1
InChIInChI=1S/C8H8O2.C8H8O.C8H10/c1-6-2-4-7(5-3-6)8(9)10;1-7-2-4-8(6-9)5-3-7;1-7-3-5-8(2)6-4-7/h2-5H,1H3,(H,9,10);2-6H,1H3;3-6H,1-2H3
InChIKeyPJEVYOILAYDDFI-UHFFFAOYSA-N
MW362.47 g/mol
LogP5.80
Rot. Bonds2

About 4-methylbenzaldehyde;4-methylbenzoic acid;1,4-xylene

4-methylbenzaldehyde;4-methylbenzoic acid;1,4-xylene (PubChem CID 20553533) has the molecular formula C24H26O3 and a molecular weight of 362.47 g/mol. Its IUPAC name is 4-methylbenzaldehyde;4-methylbenzoic acid;1,4-xylene.

Molecular Properties

Compound Name4-methylbenzaldehyde;4-methylbenzoic acid;1,4-xylene
PubChem CID20553533
Molecular FormulaC24H26O3
Molecular Weight362.47 g/mol
Exact Mass362.19
IUPAC Name4-methylbenzaldehyde;4-methylbenzoic acid;1,4-xylene
SMILESCc1ccc(C(=O)O)cc1.Cc1ccc(C)cc1.Cc1ccc(C=O)cc1
InChIInChI=1S/C8H8O2.C8H8O.C8H10/c1-6-2-4-7(5-3-6)8(9)10;1-7-2-4-8(6-9)5-3-7;1-7-3-5-8(2)6-4-7/h2-5H,1H3,(H,9,10);2-6H,1H3;3-6H,1-2H3
InChIKeyPJEVYOILAYDDFI-UHFFFAOYSA-N
XLogP5.80
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.47
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 617184
acetaldehyde;4-methylbenzoic acid
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(4-formylphenyl) 4-(4-methylphenyl)benzoate;4-(4-methylphenyl)benzoic acid
CID 159902249
alumane;4-methylbenzoic acid
CID 173230362
CID 158355468
CID 158355468
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CID 173230327
sodium 4-methylbenzoic acid
CID 164511663
4-methylbenzoic acid;naphthalene-2-carbaldehyde
CID 88811859
4-[4-[3,5-bis[4-(4-formylphenyl)phenyl]phenyl]phenyl]benzoic acid
CID 90463094
cobalt;methane;4-methylbenzoic acid;terephthalic acid;1,4-xylene
CID 158793119

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzaldehyde;4-methylbenzoic acid;1,4-xylene?
The IUPAC name of 4-methylbenzaldehyde;4-methylbenzoic acid;1,4-xylene (CID 20553533) is 4-methylbenzaldehyde;4-methylbenzoic acid;1,4-xylene.
What is the SMILES notation for 4-methylbenzaldehyde;4-methylbenzoic acid;1,4-xylene?
The canonical SMILES for 4-methylbenzaldehyde;4-methylbenzoic acid;1,4-xylene is Cc1ccc(C(=O)O)cc1.Cc1ccc(C)cc1.Cc1ccc(C=O)cc1.
What is the InChIKey of 4-methylbenzaldehyde;4-methylbenzoic acid;1,4-xylene?
The InChIKey is PJEVYOILAYDDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2.C8H8O.C8H10/c1-6-2-4-7(5-3-6)8(9)10;1-7-2-4-8(6-9)5-3-7;1-7-3-5-8(2)6-4-7/h2-5H,1H3,(H,9,10);2-6H,1H3;3-6H,1-2H3.
What are the key properties of 4-methylbenzaldehyde;4-methylbenzoic acid;1,4-xylene?
4-methylbenzaldehyde;4-methylbenzoic acid;1,4-xylene has a molecular weight of 362.47 g/mol, XLogP of 5.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzaldehyde;4-methylbenzoic acid;1,4-xylene is sourced from PubChem (CID 20553533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).