ethane-1,2-diol;3-methyloctane-4,4-diol;terephthalic acid

C19H32O8 — CID 175100240

IUPACethane-1,2-diol;3-methyloctane-4,4-diol;terephthalic acid
SMILESCCCCC(O)(O)C(C)CC.O=C(O)c1ccc(C(=O)O)cc1.OCCO
InChIInChI=1S/C9H20O2.C8H6O4.C2H6O2/c1-4-6-7-9(10,11)8(3)5-2;9-7(10)5-1-2-6(4-3-5)8(11)12;3-1-2-4/h8,10-11H,4-7H2,1-3H3;1-4H,(H,9,10)(H,11,12);3-4H,1-2H2
InChIKeyCSLSPIQZHHNJNA-UHFFFAOYSA-N
MW388.46 g/mol
LogP1.96
Rot. Bonds8

About ethane-1,2-diol;3-methyloctane-4,4-diol;terephthalic acid

ethane-1,2-diol;3-methyloctane-4,4-diol;terephthalic acid (PubChem CID 175100240) has the molecular formula C19H32O8 and a molecular weight of 388.46 g/mol. Its IUPAC name is ethane-1,2-diol;3-methyloctane-4,4-diol;terephthalic acid.

Molecular Properties

Compound Nameethane-1,2-diol;3-methyloctane-4,4-diol;terephthalic acid
PubChem CID175100240
Molecular FormulaC19H32O8
Molecular Weight388.46 g/mol
Exact Mass388.21
IUPAC Nameethane-1,2-diol;3-methyloctane-4,4-diol;terephthalic acid
SMILESCCCCC(O)(O)C(C)CC.O=C(O)c1ccc(C(=O)O)cc1.OCCO
InChIInChI=1S/C9H20O2.C8H6O4.C2H6O2/c1-4-6-7-9(10,11)8(3)5-2;9-7(10)5-1-2-6(4-3-5)8(11)12;3-1-2-4/h8,10-11H,4-7H2,1-3H3;1-4H,(H,9,10)(H,11,12);3-4H,1-2H2
InChIKeyCSLSPIQZHHNJNA-UHFFFAOYSA-N
XLogP1.96
TPSA155.52 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.46
LogP ≤ 51.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

benzoic acid;4-butyloctane-1,4-diol
CID 174461448
benzoic acid;4-methyloctane-3,4-diol
CID 69100212
ethane-1,2-diol;octane-1,8-diol;terephthalic acid
CID 67530978
benzoic acid;hexan-1-ol
CID 175334621
benzoic acid;hexan-1-ol
CID 163447913
benzoic acid;tridecan-1-ol
CID 67710151
4-hydroxybenzoic acid;3-methylheptane
CID 66663294
2-methylpentane-1,5-diol;terephthalic acid
CID 174949812
benzoic acid;bis(propan-1-ol)
CID 175024841
tris(propane-1,2-diol);terephthalic acid
CID 70477156
hexadecane;4-hydroxybenzoic acid
CID 66671223
4-[(E)-3-methylnon-4-en-4-yl]benzoic acid
CID 126481676

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;3-methyloctane-4,4-diol;terephthalic acid?
The IUPAC name of ethane-1,2-diol;3-methyloctane-4,4-diol;terephthalic acid (CID 175100240) is ethane-1,2-diol;3-methyloctane-4,4-diol;terephthalic acid.
What is the SMILES notation for ethane-1,2-diol;3-methyloctane-4,4-diol;terephthalic acid?
The canonical SMILES for ethane-1,2-diol;3-methyloctane-4,4-diol;terephthalic acid is CCCCC(O)(O)C(C)CC.O=C(O)c1ccc(C(=O)O)cc1.OCCO.
What is the InChIKey of ethane-1,2-diol;3-methyloctane-4,4-diol;terephthalic acid?
The InChIKey is CSLSPIQZHHNJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O2.C8H6O4.C2H6O2/c1-4-6-7-9(10,11)8(3)5-2;9-7(10)5-1-2-6(4-3-5)8(11)12;3-1-2-4/h8,10-11H,4-7H2,1-3H3;1-4H,(H,9,10)(H,11,12);3-4H,1-2H2.
What are the key properties of ethane-1,2-diol;3-methyloctane-4,4-diol;terephthalic acid?
ethane-1,2-diol;3-methyloctane-4,4-diol;terephthalic acid has a molecular weight of 388.46 g/mol, XLogP of 1.96, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;3-methyloctane-4,4-diol;terephthalic acid is sourced from PubChem (CID 175100240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).