1,8-dioxacyclotetradecane-2,7-dione;ethane-1,2-diol;terephthalic acid

C22H32O10 — CID 66962406

IUPAC1,8-dioxacyclotetradecane-2,7-dione;ethane-1,2-diol;terephthalic acid
SMILESO=C(O)c1ccc(C(=O)O)cc1.O=C1CCCCC(=O)OCCCCCCO1.OCCO
InChIInChI=1S/C12H20O4.C8H6O4.C2H6O2/c13-11-7-3-4-8-12(14)16-10-6-2-1-5-9-15-11;9-7(10)5-1-2-6(4-3-5)8(11)12;3-1-2-4/h1-10H2;1-4H,(H,9,10)(H,11,12);3-4H,1-2H2
InChIKeyBPDJQMCWENSGEK-UHFFFAOYSA-N
MW456.49 g/mol
LogP2.26
Rot. Bonds3

About 1,8-dioxacyclotetradecane-2,7-dione;ethane-1,2-diol;terephthalic acid

1,8-dioxacyclotetradecane-2,7-dione;ethane-1,2-diol;terephthalic acid (PubChem CID 66962406) has the molecular formula C22H32O10 and a molecular weight of 456.49 g/mol. Its IUPAC name is 1,8-dioxacyclotetradecane-2,7-dione;ethane-1,2-diol;terephthalic acid.

Molecular Properties

Compound Name1,8-dioxacyclotetradecane-2,7-dione;ethane-1,2-diol;terephthalic acid
PubChem CID66962406
Molecular FormulaC22H32O10
Molecular Weight456.49 g/mol
Exact Mass456.20
IUPAC Name1,8-dioxacyclotetradecane-2,7-dione;ethane-1,2-diol;terephthalic acid
SMILESO=C(O)c1ccc(C(=O)O)cc1.O=C1CCCCC(=O)OCCCCCCO1.OCCO
InChIInChI=1S/C12H20O4.C8H6O4.C2H6O2/c13-11-7-3-4-8-12(14)16-10-6-2-1-5-9-15-11;9-7(10)5-1-2-6(4-3-5)8(11)12;3-1-2-4/h1-10H2;1-4H,(H,9,10)(H,11,12);3-4H,1-2H2
InChIKeyBPDJQMCWENSGEK-UHFFFAOYSA-N
XLogP2.26
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 52.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1,8-dioxacyclotetradecane-2,7-dione;ethane-1,2-diol;terephthalic acid?
The IUPAC name of 1,8-dioxacyclotetradecane-2,7-dione;ethane-1,2-diol;terephthalic acid (CID 66962406) is 1,8-dioxacyclotetradecane-2,7-dione;ethane-1,2-diol;terephthalic acid.
What is the SMILES notation for 1,8-dioxacyclotetradecane-2,7-dione;ethane-1,2-diol;terephthalic acid?
The canonical SMILES for 1,8-dioxacyclotetradecane-2,7-dione;ethane-1,2-diol;terephthalic acid is O=C(O)c1ccc(C(=O)O)cc1.O=C1CCCCC(=O)OCCCCCCO1.OCCO.
What is the InChIKey of 1,8-dioxacyclotetradecane-2,7-dione;ethane-1,2-diol;terephthalic acid?
The InChIKey is BPDJQMCWENSGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4.C8H6O4.C2H6O2/c13-11-7-3-4-8-12(14)16-10-6-2-1-5-9-15-11;9-7(10)5-1-2-6(4-3-5)8(11)12;3-1-2-4/h1-10H2;1-4H,(H,9,10)(H,11,12);3-4H,1-2H2.
What are the key properties of 1,8-dioxacyclotetradecane-2,7-dione;ethane-1,2-diol;terephthalic acid?
1,8-dioxacyclotetradecane-2,7-dione;ethane-1,2-diol;terephthalic acid has a molecular weight of 456.49 g/mol, XLogP of 2.26, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dioxacyclotetradecane-2,7-dione;ethane-1,2-diol;terephthalic acid is sourced from PubChem (CID 66962406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).