2-methylpentane-1,5-diol;terephthalic acid

C14H20O6 — CID 174949812

IUPAC2-methylpentane-1,5-diol;terephthalic acid
SMILESCC(CO)CCCO.O=C(O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C8H6O4.C6H14O2/c9-7(10)5-1-2-6(4-3-5)8(11)12;1-6(5-8)3-2-4-7/h1-4H,(H,9,10)(H,11,12);6-8H,2-5H2,1H3
InChIKeyASXWWBYEBLMACU-UHFFFAOYSA-N
MW284.31 g/mol
LogP1.47
Rot. Bonds6

About 2-methylpentane-1,5-diol;terephthalic acid

2-methylpentane-1,5-diol;terephthalic acid (PubChem CID 174949812) has the molecular formula C14H20O6 and a molecular weight of 284.31 g/mol. Its IUPAC name is 2-methylpentane-1,5-diol;terephthalic acid.

Molecular Properties

Compound Name2-methylpentane-1,5-diol;terephthalic acid
PubChem CID174949812
Molecular FormulaC14H20O6
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Name2-methylpentane-1,5-diol;terephthalic acid
SMILESCC(CO)CCCO.O=C(O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C8H6O4.C6H14O2/c9-7(10)5-1-2-6(4-3-5)8(11)12;1-6(5-8)3-2-4-7/h1-4H,(H,9,10)(H,11,12);6-8H,2-5H2,1H3
InChIKeyASXWWBYEBLMACU-UHFFFAOYSA-N
XLogP1.47
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

tris(propane-1,2-diol);terephthalic acid
CID 70477156
ethane-1,2-diol;octane-1,8-diol;terephthalic acid
CID 67530978
4-[4-(5-hydroxypentan-2-yloxycarbonyl)phenyl]benzoic acid
CID 102123438
ethane-1,1-diol;terephthalic acid
CID 68971815
4-hydroxybenzoic acid;3-methylheptane
CID 66663294
6-[(5-hydroxy-4-methylpentyl)sulfamoyl]pyridine-3-carboxylic acid
CID 106156055
4-[4-(4-methylhexyl)phenyl]benzoic acid
CID 19028475
4-[(5S)-5-methylnonyl]benzoic acid
CID 18641316
benzoic acid;butane-1,3-diol
CID 66626965
4-bromo-3-[(5-hydroxy-4-methylpentyl)sulfamoyl]benzoic acid
CID 106155936
butanedioic acid;propane-1,3-diol;terephthalic acid
CID 163992644
4-[(4R)-6-chloro-4-methylhexoxy]benzoic acid
CID 18634879

Frequently Asked Questions

What is the IUPAC name of 2-methylpentane-1,5-diol;terephthalic acid?
The IUPAC name of 2-methylpentane-1,5-diol;terephthalic acid (CID 174949812) is 2-methylpentane-1,5-diol;terephthalic acid.
What is the SMILES notation for 2-methylpentane-1,5-diol;terephthalic acid?
The canonical SMILES for 2-methylpentane-1,5-diol;terephthalic acid is CC(CO)CCCO.O=C(O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 2-methylpentane-1,5-diol;terephthalic acid?
The InChIKey is ASXWWBYEBLMACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4.C6H14O2/c9-7(10)5-1-2-6(4-3-5)8(11)12;1-6(5-8)3-2-4-7/h1-4H,(H,9,10)(H,11,12);6-8H,2-5H2,1H3.
What are the key properties of 2-methylpentane-1,5-diol;terephthalic acid?
2-methylpentane-1,5-diol;terephthalic acid has a molecular weight of 284.31 g/mol, XLogP of 1.47, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpentane-1,5-diol;terephthalic acid is sourced from PubChem (CID 174949812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).