4-methylbenzene-1,3-dicarboxylic acid;naphthalene-1-carbaldehyde

C20H16O5 — CID 161450660

IUPAC4-methylbenzene-1,3-dicarboxylic acid;naphthalene-1-carbaldehyde
SMILESCc1ccc(C(=O)O)cc1C(=O)O.O=Cc1cccc2ccccc12
InChIInChI=1S/C11H8O.C9H8O4/c12-8-10-6-3-5-9-4-1-2-7-11(9)10;1-5-2-3-6(8(10)11)4-7(5)9(12)13/h1-8H;2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyWAMHUZFKGSYJEP-UHFFFAOYSA-N
MW336.34 g/mol
LogP4.04
Rot. Bonds3

About 4-methylbenzene-1,3-dicarboxylic acid;naphthalene-1-carbaldehyde

4-methylbenzene-1,3-dicarboxylic acid;naphthalene-1-carbaldehyde (PubChem CID 161450660) has the molecular formula C20H16O5 and a molecular weight of 336.34 g/mol. Its IUPAC name is 4-methylbenzene-1,3-dicarboxylic acid;naphthalene-1-carbaldehyde.

Molecular Properties

Compound Name4-methylbenzene-1,3-dicarboxylic acid;naphthalene-1-carbaldehyde
PubChem CID161450660
Molecular FormulaC20H16O5
Molecular Weight336.34 g/mol
Exact Mass336.10
IUPAC Name4-methylbenzene-1,3-dicarboxylic acid;naphthalene-1-carbaldehyde
SMILESCc1ccc(C(=O)O)cc1C(=O)O.O=Cc1cccc2ccccc12
InChIInChI=1S/C11H8O.C9H8O4/c12-8-10-6-3-5-9-4-1-2-7-11(9)10;1-5-2-3-6(8(10)11)4-7(5)9(12)13/h1-8H;2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyWAMHUZFKGSYJEP-UHFFFAOYSA-N
XLogP4.04
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methylbenzene-1,3-dicarboxylic acid;1-naphthalen-1-ylethanone
CID 174709579
4-methylbenzene-1,3-dicarboxylic acid;phthalic acid
CID 162069170
4-methylbenzene-1,3-dicarboxylic acid;oxaldehyde
CID 174429054
4-methylbenzene-1,3-dicarboxylic acid;1-phenylethanone
CID 174537514
cyclohexane;4-methylbenzene-1,3-dicarboxylic acid
CID 174566305
naphthalene-1-carbaldehyde;zinc
CID 88790891
naphthalene-1-carbaldehyde;hydroiodide
CID 172736279
bicyclo[3.1.1]hepta-1(7),2,4-trien-6-one;4-methylbenzene-1,3-dicarboxylic acid
CID 174719896
benzene-1,3-dicarboxylic acid;ethane-1,2-diol;naphthalene-1-carboxylic acid
CID 175531954
benzene-1,3-dicarboxylic acid;naphthalene-1,2-dicarboxylic acid;terephthalic acid
CID 157108272
4-methylbenzene-1,3-dicarboxylic acid;pent-1-ene
CID 158765893
diethyl 2-(naphthalen-1-ylmethylidene)propanedioate;naphthalene-1-carbaldehyde
CID 161000803

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzene-1,3-dicarboxylic acid;naphthalene-1-carbaldehyde?
The IUPAC name of 4-methylbenzene-1,3-dicarboxylic acid;naphthalene-1-carbaldehyde (CID 161450660) is 4-methylbenzene-1,3-dicarboxylic acid;naphthalene-1-carbaldehyde.
What is the SMILES notation for 4-methylbenzene-1,3-dicarboxylic acid;naphthalene-1-carbaldehyde?
The canonical SMILES for 4-methylbenzene-1,3-dicarboxylic acid;naphthalene-1-carbaldehyde is Cc1ccc(C(=O)O)cc1C(=O)O.O=Cc1cccc2ccccc12.
What is the InChIKey of 4-methylbenzene-1,3-dicarboxylic acid;naphthalene-1-carbaldehyde?
The InChIKey is WAMHUZFKGSYJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O.C9H8O4/c12-8-10-6-3-5-9-4-1-2-7-11(9)10;1-5-2-3-6(8(10)11)4-7(5)9(12)13/h1-8H;2-4H,1H3,(H,10,11)(H,12,13).
What are the key properties of 4-methylbenzene-1,3-dicarboxylic acid;naphthalene-1-carbaldehyde?
4-methylbenzene-1,3-dicarboxylic acid;naphthalene-1-carbaldehyde has a molecular weight of 336.34 g/mol, XLogP of 4.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzene-1,3-dicarboxylic acid;naphthalene-1-carbaldehyde is sourced from PubChem (CID 161450660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).