butanal;terephthalic acid

C12H14O5 — CID 174990552

IUPACbutanal;terephthalic acid
SMILESCCCC=O.O=C(O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C8H6O4.C4H8O/c9-7(10)5-1-2-6(4-3-5)8(11)12;1-2-3-4-5/h1-4H,(H,9,10)(H,11,12);4H,2-3H2,1H3
InChIKeyDUNQMDGHFQQQQK-UHFFFAOYSA-N
MW238.24 g/mol
LogP2.07
Rot. Bonds4

About butanal;terephthalic acid

butanal;terephthalic acid (PubChem CID 174990552) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is butanal;terephthalic acid.

Molecular Properties

Compound Namebutanal;terephthalic acid
PubChem CID174990552
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Namebutanal;terephthalic acid
SMILESCCCC=O.O=C(O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C8H6O4.C4H8O/c9-7(10)5-1-2-6(4-3-5)8(11)12;1-2-3-4-5/h1-4H,(H,9,10)(H,11,12);4H,2-3H2,1H3
InChIKeyDUNQMDGHFQQQQK-UHFFFAOYSA-N
XLogP2.07
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 52.07
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

propanoic acid;terephthalic acid
CID 158352815
4-pent-1-enoxycarbonylbenzoic acid
CID 139900322
butanal;2-carbamoylbenzoic acid
CID 174303013
butanal;1,3-diphenylpropan-2-one
CID 21492177
terephthalic acid
CID 160582437
acetic acid;terephthalic acid
CID 158530154
ethane;4-propylbenzoic acid
CID 91047964
bismuthane;terephthalic acid
CID 173299583
chromium;terephthalic acid
CID 87187082
terephthalic acid;dihydrofluoride
CID 70485309
4-(4-pent-1-enoxyphenyl)benzoic acid
CID 57036300
bis(prop-1-ene);terephthalic acid
CID 159254525

Frequently Asked Questions

What is the IUPAC name of butanal;terephthalic acid?
The IUPAC name of butanal;terephthalic acid (CID 174990552) is butanal;terephthalic acid.
What is the SMILES notation for butanal;terephthalic acid?
The canonical SMILES for butanal;terephthalic acid is CCCC=O.O=C(O)c1ccc(C(=O)O)cc1.
What is the InChIKey of butanal;terephthalic acid?
The InChIKey is DUNQMDGHFQQQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4.C4H8O/c9-7(10)5-1-2-6(4-3-5)8(11)12;1-2-3-4-5/h1-4H,(H,9,10)(H,11,12);4H,2-3H2,1H3.
What are the key properties of butanal;terephthalic acid?
butanal;terephthalic acid has a molecular weight of 238.24 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butanal;terephthalic acid is sourced from PubChem (CID 174990552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).