ethane-1,2-diol;octane-1,8-diol;terephthalic acid

C18H30O8 — CID 67530978

IUPACethane-1,2-diol;octane-1,8-diol;terephthalic acid
SMILESO=C(O)c1ccc(C(=O)O)cc1.OCCCCCCCCO.OCCO
InChIInChI=1S/C8H6O4.C8H18O2.C2H6O2/c9-7(10)5-1-2-6(4-3-5)8(11)12;9-7-5-3-1-2-4-6-8-10;3-1-2-4/h1-4H,(H,9,10)(H,11,12);9-10H,1-8H2;3-4H,1-2H2
InChIKeyCCFFWTMUNAXUCW-UHFFFAOYSA-N
MW374.43 g/mol
LogP1.37
Rot. Bonds10

About ethane-1,2-diol;octane-1,8-diol;terephthalic acid

ethane-1,2-diol;octane-1,8-diol;terephthalic acid (PubChem CID 67530978) has the molecular formula C18H30O8 and a molecular weight of 374.43 g/mol. Its IUPAC name is ethane-1,2-diol;octane-1,8-diol;terephthalic acid.

Molecular Properties

Compound Nameethane-1,2-diol;octane-1,8-diol;terephthalic acid
PubChem CID67530978
Molecular FormulaC18H30O8
Molecular Weight374.43 g/mol
Exact Mass374.19
IUPAC Nameethane-1,2-diol;octane-1,8-diol;terephthalic acid
SMILESO=C(O)c1ccc(C(=O)O)cc1.OCCCCCCCCO.OCCO
InChIInChI=1S/C8H6O4.C8H18O2.C2H6O2/c9-7(10)5-1-2-6(4-3-5)8(11)12;9-7-5-3-1-2-4-6-8-10;3-1-2-4/h1-4H,(H,9,10)(H,11,12);9-10H,1-8H2;3-4H,1-2H2
InChIKeyCCFFWTMUNAXUCW-UHFFFAOYSA-N
XLogP1.37
TPSA155.52 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.43
LogP ≤ 51.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 163992644
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terephthalic acid
CID 160582437
benzene-1,3-dicarboxylic acid;ethane-1,2-diol;terephthalic acid
CID 23364686
benzoic acid;hexan-1-ol
CID 163447913
benzoic acid;hexan-1-ol
CID 175334621
4-(4-hydroxybutoxy)benzoic acid
CID 15218596
benzoic acid;tridecan-1-ol
CID 67710151
chromium;terephthalic acid
CID 87187082
terephthalic acid;dihydrofluoride
CID 70485309
bismuthane;terephthalic acid
CID 173299583
4-[4-(6-hydroxyhexoxycarbonyl)phenyl]benzoic acid
CID 57269652

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;octane-1,8-diol;terephthalic acid?
The IUPAC name of ethane-1,2-diol;octane-1,8-diol;terephthalic acid (CID 67530978) is ethane-1,2-diol;octane-1,8-diol;terephthalic acid.
What is the SMILES notation for ethane-1,2-diol;octane-1,8-diol;terephthalic acid?
The canonical SMILES for ethane-1,2-diol;octane-1,8-diol;terephthalic acid is O=C(O)c1ccc(C(=O)O)cc1.OCCCCCCCCO.OCCO.
What is the InChIKey of ethane-1,2-diol;octane-1,8-diol;terephthalic acid?
The InChIKey is CCFFWTMUNAXUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4.C8H18O2.C2H6O2/c9-7(10)5-1-2-6(4-3-5)8(11)12;9-7-5-3-1-2-4-6-8-10;3-1-2-4/h1-4H,(H,9,10)(H,11,12);9-10H,1-8H2;3-4H,1-2H2.
What are the key properties of ethane-1,2-diol;octane-1,8-diol;terephthalic acid?
ethane-1,2-diol;octane-1,8-diol;terephthalic acid has a molecular weight of 374.43 g/mol, XLogP of 1.37, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;octane-1,8-diol;terephthalic acid is sourced from PubChem (CID 67530978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).