2,3-bis(4-hydroxycyclohexyl)terephthalic acid

C20H26O6 — CID 67893877

IUPAC2,3-bis(4-hydroxycyclohexyl)terephthalic acid
SMILESO=C(O)c1ccc(C(=O)O)c(C2CCC(O)CC2)c1C1CCC(O)CC1
InChIInChI=1S/C20H26O6/c21-13-5-1-11(2-6-13)17-15(19(23)24)9-10-16(20(25)26)18(17)12-3-7-14(22)8-4-12/h9-14,21-22H,1-8H2,(H,23,24)(H,25,26)
InChIKeyIEWGNBMXKFIJBX-UHFFFAOYSA-N
MW362.42 g/mol
LogP3.12
Rot. Bonds4

About 2,3-bis(4-hydroxycyclohexyl)terephthalic acid

2,3-bis(4-hydroxycyclohexyl)terephthalic acid (PubChem CID 67893877) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is 2,3-bis(4-hydroxycyclohexyl)terephthalic acid.

Molecular Properties

Compound Name2,3-bis(4-hydroxycyclohexyl)terephthalic acid
PubChem CID67893877
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Name2,3-bis(4-hydroxycyclohexyl)terephthalic acid
SMILESO=C(O)c1ccc(C(=O)O)c(C2CCC(O)CC2)c1C1CCC(O)CC1
InChIInChI=1S/C20H26O6/c21-13-5-1-11(2-6-13)17-15(19(23)24)9-10-16(20(25)26)18(17)12-3-7-14(22)8-4-12/h9-14,21-22H,1-8H2,(H,23,24)(H,25,26)
InChIKeyIEWGNBMXKFIJBX-UHFFFAOYSA-N
XLogP3.12
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

Bexarotene
CID 82146
Arotinoid acid
CID 5289501
2,6-Naphthalenedicarboxylic acid
CID 14357
3,4-Dimethylbenzoic acid
CID 12073
Benzoic acid, 2-((1,1'-biphenyl)-4-ylcarbonyl)-
CID 39302
Bms-181156
CID 445576
2-Anthraquinonecarboxylic acid
CID 67030
2,4,6-Tris(1-methylethyl)benzoic acid
CID 96214
Bms453
CID 9875424
1,1'-Binaphthyl-2,2'-dicarboxylic acid
CID 2810167
3-Phenanthrenecarboxylic acid
CID 24056
4-Cyclohexylbenzoic acid
CID 88337

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(4-hydroxycyclohexyl)terephthalic acid?
The IUPAC name of 2,3-bis(4-hydroxycyclohexyl)terephthalic acid (CID 67893877) is 2,3-bis(4-hydroxycyclohexyl)terephthalic acid.
What is the SMILES notation for 2,3-bis(4-hydroxycyclohexyl)terephthalic acid?
The canonical SMILES for 2,3-bis(4-hydroxycyclohexyl)terephthalic acid is O=C(O)c1ccc(C(=O)O)c(C2CCC(O)CC2)c1C1CCC(O)CC1.
What is the InChIKey of 2,3-bis(4-hydroxycyclohexyl)terephthalic acid?
The InChIKey is IEWGNBMXKFIJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O6/c21-13-5-1-11(2-6-13)17-15(19(23)24)9-10-16(20(25)26)18(17)12-3-7-14(22)8-4-12/h9-14,21-22H,1-8H2,(H,23,24)(H,25,26).
What are the key properties of 2,3-bis(4-hydroxycyclohexyl)terephthalic acid?
2,3-bis(4-hydroxycyclohexyl)terephthalic acid has a molecular weight of 362.42 g/mol, XLogP of 3.12, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(4-hydroxycyclohexyl)terephthalic acid is sourced from PubChem (CID 67893877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).