ethene;prop-1-ene;terephthalic acid

C13H16O4 — CID 70629697

IUPACethene;prop-1-ene;terephthalic acid
SMILESC=C.C=CC.O=C(O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C8H6O4.C3H6.C2H4/c9-7(10)5-1-2-6(4-3-5)8(11)12;1-3-2;1-2/h1-4H,(H,9,10)(H,11,12);3H,1H2,2H3;1-2H2
InChIKeyOEFWADSGJIQDDI-UHFFFAOYSA-N
MW236.27 g/mol
LogP3.08
Rot. Bonds2

About ethene;prop-1-ene;terephthalic acid

ethene;prop-1-ene;terephthalic acid (PubChem CID 70629697) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is ethene;prop-1-ene;terephthalic acid.

Molecular Properties

Compound Nameethene;prop-1-ene;terephthalic acid
PubChem CID70629697
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Nameethene;prop-1-ene;terephthalic acid
SMILESC=C.C=CC.O=C(O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C8H6O4.C3H6.C2H4/c9-7(10)5-1-2-6(4-3-5)8(11)12;1-3-2;1-2/h1-4H,(H,9,10)(H,11,12);3H,1H2,2H3;1-2H2
InChIKeyOEFWADSGJIQDDI-UHFFFAOYSA-N
XLogP3.08
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis(prop-1-ene);terephthalic acid
CID 159254525
ethene;terephthalic acid
CID 18755810
terephthalic acid
CID 160582437
acetic acid;terephthalic acid
CID 158530154
chromium;terephthalic acid
CID 87187082
terephthalic acid;dihydrofluoride
CID 70485309
bismuthane;terephthalic acid
CID 173299583
ethene;bis(4-hydroxybenzoic acid)
CID 158613514
benzoic acid;ethane;ethene
CID 143334069
acetaldehyde;4-methylbenzoic acid
CID 88694515
2-methylbut-2-enoic acid;terephthalic acid
CID 161452509
4-ethenylbenzoic acid;silver
CID 58108047

Frequently Asked Questions

What is the IUPAC name of ethene;prop-1-ene;terephthalic acid?
The IUPAC name of ethene;prop-1-ene;terephthalic acid (CID 70629697) is ethene;prop-1-ene;terephthalic acid.
What is the SMILES notation for ethene;prop-1-ene;terephthalic acid?
The canonical SMILES for ethene;prop-1-ene;terephthalic acid is C=C.C=CC.O=C(O)c1ccc(C(=O)O)cc1.
What is the InChIKey of ethene;prop-1-ene;terephthalic acid?
The InChIKey is OEFWADSGJIQDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4.C3H6.C2H4/c9-7(10)5-1-2-6(4-3-5)8(11)12;1-3-2;1-2/h1-4H,(H,9,10)(H,11,12);3H,1H2,2H3;1-2H2.
What are the key properties of ethene;prop-1-ene;terephthalic acid?
ethene;prop-1-ene;terephthalic acid has a molecular weight of 236.27 g/mol, XLogP of 3.08, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;prop-1-ene;terephthalic acid is sourced from PubChem (CID 70629697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).