bis(prop-1-ene);terephthalic acid

C14H18O4 — CID 159254525

IUPACbis(prop-1-ene);terephthalic acid
SMILESC=CC.C=CC.O=C(O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C8H6O4.2C3H6/c9-7(10)5-1-2-6(4-3-5)8(11)12;2*1-3-2/h1-4H,(H,9,10)(H,11,12);2*3H,1H2,2H3
InChIKeyKVSJFPAPBXGMPJ-UHFFFAOYSA-N
MW250.29 g/mol
LogP3.47
Rot. Bonds2

About bis(prop-1-ene);terephthalic acid

bis(prop-1-ene);terephthalic acid (PubChem CID 159254525) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is bis(prop-1-ene);terephthalic acid.

Molecular Properties

Compound Namebis(prop-1-ene);terephthalic acid
PubChem CID159254525
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Namebis(prop-1-ene);terephthalic acid
SMILESC=CC.C=CC.O=C(O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C8H6O4.2C3H6/c9-7(10)5-1-2-6(4-3-5)8(11)12;2*1-3-2/h1-4H,(H,9,10)(H,11,12);2*3H,1H2,2H3
InChIKeyKVSJFPAPBXGMPJ-UHFFFAOYSA-N
XLogP3.47
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 53.47
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

ethene;prop-1-ene;terephthalic acid
CID 70629697
ethene;terephthalic acid
CID 18755810
terephthalic acid
CID 160582437
acetic acid;terephthalic acid
CID 158530154
chromium;terephthalic acid
CID 87187082
bismuthane;terephthalic acid
CID 173299583
terephthalic acid;dihydrofluoride
CID 70485309
acetaldehyde;4-methylbenzoic acid
CID 88694515
2-methylbut-2-enoic acid;terephthalic acid
CID 161452509
4-ethenylbenzoic acid;silver
CID 58108047
acetaldehyde;benzoic acid
CID 142179743
potassium;terephthalic acid;hydroxide
CID 157415014

Frequently Asked Questions

What is the IUPAC name of bis(prop-1-ene);terephthalic acid?
The IUPAC name of bis(prop-1-ene);terephthalic acid (CID 159254525) is bis(prop-1-ene);terephthalic acid.
What is the SMILES notation for bis(prop-1-ene);terephthalic acid?
The canonical SMILES for bis(prop-1-ene);terephthalic acid is C=CC.C=CC.O=C(O)c1ccc(C(=O)O)cc1.
What is the InChIKey of bis(prop-1-ene);terephthalic acid?
The InChIKey is KVSJFPAPBXGMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4.2C3H6/c9-7(10)5-1-2-6(4-3-5)8(11)12;2*1-3-2/h1-4H,(H,9,10)(H,11,12);2*3H,1H2,2H3.
What are the key properties of bis(prop-1-ene);terephthalic acid?
bis(prop-1-ene);terephthalic acid has a molecular weight of 250.29 g/mol, XLogP of 3.47, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-1-ene);terephthalic acid is sourced from PubChem (CID 159254525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).