ethane-1,2-diol;[4-(hydroxymethyl)cyclohexyl]methanol;terephthalic acid

C26H34O12 — CID 175291008

IUPACethane-1,2-diol;[4-(hydroxymethyl)cyclohexyl]methanol;terephthalic acid
SMILESO=C(O)c1ccc(C(=O)O)cc1.O=C(O)c1ccc(C(=O)O)cc1.OCC1CCC(CO)CC1.OCCO
InChIInChI=1S/2C8H6O4.C8H16O2.C2H6O2/c2*9-7(10)5-1-2-6(4-3-5)8(11)12;9-5-7-1-2-8(6-10)4-3-7;3-1-2-4/h2*1-4H,(H,9,10)(H,11,12);7-10H,1-6H2;3-4H,1-2H2
InChIKeyCLERISQWSYDKBH-UHFFFAOYSA-N
MW538.55 g/mol
LogP1.91
Rot. Bonds7

About ethane-1,2-diol;[4-(hydroxymethyl)cyclohexyl]methanol;terephthalic acid

ethane-1,2-diol;[4-(hydroxymethyl)cyclohexyl]methanol;terephthalic acid (PubChem CID 175291008) has the molecular formula C26H34O12 and a molecular weight of 538.55 g/mol. Its IUPAC name is ethane-1,2-diol;[4-(hydroxymethyl)cyclohexyl]methanol;terephthalic acid.

Molecular Properties

Compound Nameethane-1,2-diol;[4-(hydroxymethyl)cyclohexyl]methanol;terephthalic acid
PubChem CID175291008
Molecular FormulaC26H34O12
Molecular Weight538.55 g/mol
Exact Mass538.21
IUPAC Nameethane-1,2-diol;[4-(hydroxymethyl)cyclohexyl]methanol;terephthalic acid
SMILESO=C(O)c1ccc(C(=O)O)cc1.O=C(O)c1ccc(C(=O)O)cc1.OCC1CCC(CO)CC1.OCCO
InChIInChI=1S/2C8H6O4.C8H16O2.C2H6O2/c2*9-7(10)5-1-2-6(4-3-5)8(11)12;9-5-7-1-2-8(6-10)4-3-7;3-1-2-4/h2*1-4H,(H,9,10)(H,11,12);7-10H,1-6H2;3-4H,1-2H2
InChIKeyCLERISQWSYDKBH-UHFFFAOYSA-N
XLogP1.91
TPSA230.12 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.55
LogP ≤ 51.91
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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Related Compounds

ethane-1,2-diol;[4-(hydroxymethyl)cyclohexyl]methanol;terephthalic acid
CID 45157494
4-[3-hydroxy-1-[4-(hydroxymethyl)cyclohexyl]propoxy]carbonylbenzoic acid
CID 54282195
ethane-1,2-diol;octane-1,8-diol;terephthalic acid
CID 67530978
4-[4-[4-(hydroxymethyl)cyclohexyl]buta-1,3-diynyl]benzoic acid
CID 89158469
4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]benzoic acid
CID 94373344
zinc;oxygen(2-);terephthalic acid
CID 68542267
terephthalic acid
CID 160582437
benzene-1,3-dicarboxylic acid;ethane-1,2-diol;terephthalic acid
CID 23364686
cyclohexylmethanol;4-(ethenoxymethyl)benzoic acid
CID 70151849
1,4-dimethylcyclohexane;terephthalic acid
CID 66647934
chromium;terephthalic acid
CID 87187082
bismuthane;terephthalic acid
CID 173299583

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;[4-(hydroxymethyl)cyclohexyl]methanol;terephthalic acid?
The IUPAC name of ethane-1,2-diol;[4-(hydroxymethyl)cyclohexyl]methanol;terephthalic acid (CID 175291008) is ethane-1,2-diol;[4-(hydroxymethyl)cyclohexyl]methanol;terephthalic acid.
What is the SMILES notation for ethane-1,2-diol;[4-(hydroxymethyl)cyclohexyl]methanol;terephthalic acid?
The canonical SMILES for ethane-1,2-diol;[4-(hydroxymethyl)cyclohexyl]methanol;terephthalic acid is O=C(O)c1ccc(C(=O)O)cc1.O=C(O)c1ccc(C(=O)O)cc1.OCC1CCC(CO)CC1.OCCO.
What is the InChIKey of ethane-1,2-diol;[4-(hydroxymethyl)cyclohexyl]methanol;terephthalic acid?
The InChIKey is CLERISQWSYDKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H6O4.C8H16O2.C2H6O2/c2*9-7(10)5-1-2-6(4-3-5)8(11)12;9-5-7-1-2-8(6-10)4-3-7;3-1-2-4/h2*1-4H,(H,9,10)(H,11,12);7-10H,1-6H2;3-4H,1-2H2.
What are the key properties of ethane-1,2-diol;[4-(hydroxymethyl)cyclohexyl]methanol;terephthalic acid?
ethane-1,2-diol;[4-(hydroxymethyl)cyclohexyl]methanol;terephthalic acid has a molecular weight of 538.55 g/mol, XLogP of 1.91, 7 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;[4-(hydroxymethyl)cyclohexyl]methanol;terephthalic acid is sourced from PubChem (CID 175291008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).