4-methylbenzoic acid;naphthalene-2-carbaldehyde

C19H16O3 — CID 88811859

IUPAC4-methylbenzoic acid;naphthalene-2-carbaldehyde
SMILESCc1ccc(C(=O)O)cc1.O=Cc1ccc2ccccc2c1
InChIInChI=1S/C11H8O.C8H8O2/c12-8-9-5-6-10-3-1-2-4-11(10)7-9;1-6-2-4-7(5-3-6)8(9)10/h1-8H;2-5H,1H3,(H,9,10)
InChIKeyFUQQRGULNCUURX-UHFFFAOYSA-N
MW292.33 g/mol
LogP4.35
Rot. Bonds2

About 4-methylbenzoic acid;naphthalene-2-carbaldehyde

4-methylbenzoic acid;naphthalene-2-carbaldehyde (PubChem CID 88811859) has the molecular formula C19H16O3 and a molecular weight of 292.33 g/mol. Its IUPAC name is 4-methylbenzoic acid;naphthalene-2-carbaldehyde.

Molecular Properties

Compound Name4-methylbenzoic acid;naphthalene-2-carbaldehyde
PubChem CID88811859
Molecular FormulaC19H16O3
Molecular Weight292.33 g/mol
Exact Mass292.11
IUPAC Name4-methylbenzoic acid;naphthalene-2-carbaldehyde
SMILESCc1ccc(C(=O)O)cc1.O=Cc1ccc2ccccc2c1
InChIInChI=1S/C11H8O.C8H8O2/c12-8-9-5-6-10-3-1-2-4-11(10)7-9;1-6-2-4-7(5-3-6)8(9)10/h1-8H;2-5H,1H3,(H,9,10)
InChIKeyFUQQRGULNCUURX-UHFFFAOYSA-N
XLogP4.35
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 54.35
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 20553533
anthracene;4-methylbenzoic acid
CID 175030135
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CID 173237128
N-methylmethanamine;naphthalene-2-carbaldehyde
CID 174771308
6-benzoylnaphthalene-2-carbaldehyde
CID 160521224
6-methylnaphthalene-2-carbaldehyde
CID 6452268
benzoic acid;4-methylbenzoic acid
CID 71272637
4-(naphthalen-2-ylmethylideneamino)benzoic acid
CID 71359398
4-[2-(4-methylphenyl)ethenyl]benzoic acid
CID 617184
naphthalene-2-carboxylic acid
CID 175967775
acetaldehyde;4-methylbenzoic acid
CID 88694515
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CID 143882987

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzoic acid;naphthalene-2-carbaldehyde?
The IUPAC name of 4-methylbenzoic acid;naphthalene-2-carbaldehyde (CID 88811859) is 4-methylbenzoic acid;naphthalene-2-carbaldehyde.
What is the SMILES notation for 4-methylbenzoic acid;naphthalene-2-carbaldehyde?
The canonical SMILES for 4-methylbenzoic acid;naphthalene-2-carbaldehyde is Cc1ccc(C(=O)O)cc1.O=Cc1ccc2ccccc2c1.
What is the InChIKey of 4-methylbenzoic acid;naphthalene-2-carbaldehyde?
The InChIKey is FUQQRGULNCUURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O.C8H8O2/c12-8-9-5-6-10-3-1-2-4-11(10)7-9;1-6-2-4-7(5-3-6)8(9)10/h1-8H;2-5H,1H3,(H,9,10).
What are the key properties of 4-methylbenzoic acid;naphthalene-2-carbaldehyde?
4-methylbenzoic acid;naphthalene-2-carbaldehyde has a molecular weight of 292.33 g/mol, XLogP of 4.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzoic acid;naphthalene-2-carbaldehyde is sourced from PubChem (CID 88811859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).