benzene-1,3-dicarboxylic acid;ethane-1,2-diol;naphthalene-1-carboxylic acid

C21H20O8 — CID 175531954

IUPACbenzene-1,3-dicarboxylic acid;ethane-1,2-diol;naphthalene-1-carboxylic acid
SMILESO=C(O)c1cccc(C(=O)O)c1.O=C(O)c1cccc2ccccc12.OCCO
InChIInChI=1S/C11H8O2.C8H6O4.C2H6O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10;9-7(10)5-2-1-3-6(4-5)8(11)12;3-1-2-4/h1-7H,(H,12,13);1-4H,(H,9,10)(H,11,12);3-4H,1-2H2
InChIKeyDQLBODIFLMSAOC-UHFFFAOYSA-N
MW400.38 g/mol
LogP2.59
Rot. Bonds4

About benzene-1,3-dicarboxylic acid;ethane-1,2-diol;naphthalene-1-carboxylic acid

benzene-1,3-dicarboxylic acid;ethane-1,2-diol;naphthalene-1-carboxylic acid (PubChem CID 175531954) has the molecular formula C21H20O8 and a molecular weight of 400.38 g/mol. Its IUPAC name is benzene-1,3-dicarboxylic acid;ethane-1,2-diol;naphthalene-1-carboxylic acid.

Molecular Properties

Compound Namebenzene-1,3-dicarboxylic acid;ethane-1,2-diol;naphthalene-1-carboxylic acid
PubChem CID175531954
Molecular FormulaC21H20O8
Molecular Weight400.38 g/mol
Exact Mass400.12
IUPAC Namebenzene-1,3-dicarboxylic acid;ethane-1,2-diol;naphthalene-1-carboxylic acid
SMILESO=C(O)c1cccc(C(=O)O)c1.O=C(O)c1cccc2ccccc12.OCCO
InChIInChI=1S/C11H8O2.C8H6O4.C2H6O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10;9-7(10)5-2-1-3-6(4-5)8(11)12;3-1-2-4/h1-7H,(H,12,13);1-4H,(H,9,10)(H,11,12);3-4H,1-2H2
InChIKeyDQLBODIFLMSAOC-UHFFFAOYSA-N
XLogP2.59
TPSA152.36 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 52.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 70544806
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CID 159629695
benzene-1,3-dicarboxylic acid;ethane-1,2-diol;terephthalic acid
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CID 91869033
benzene-1,3-dicarboxylic acid;naphthalene-1,2-dicarboxylic acid;terephthalic acid
CID 157108272
2-chlorobenzoic acid;naphthalene-1-carboxylic acid
CID 67612368
naphthalene-1-carboxylic acid;propanoic acid
CID 161134976
4-methylbenzene-1,3-dicarboxylic acid;1-naphthalen-1-ylethanone
CID 174709579
benzene-1,3-dicarboxylic acid;rhodium
CID 158643535
CID 139146863
CID 139146863
benzene-1,3-dicarboxylic acid;phosphane
CID 87088729

Frequently Asked Questions

What is the IUPAC name of benzene-1,3-dicarboxylic acid;ethane-1,2-diol;naphthalene-1-carboxylic acid?
The IUPAC name of benzene-1,3-dicarboxylic acid;ethane-1,2-diol;naphthalene-1-carboxylic acid (CID 175531954) is benzene-1,3-dicarboxylic acid;ethane-1,2-diol;naphthalene-1-carboxylic acid.
What is the SMILES notation for benzene-1,3-dicarboxylic acid;ethane-1,2-diol;naphthalene-1-carboxylic acid?
The canonical SMILES for benzene-1,3-dicarboxylic acid;ethane-1,2-diol;naphthalene-1-carboxylic acid is O=C(O)c1cccc(C(=O)O)c1.O=C(O)c1cccc2ccccc12.OCCO.
What is the InChIKey of benzene-1,3-dicarboxylic acid;ethane-1,2-diol;naphthalene-1-carboxylic acid?
The InChIKey is DQLBODIFLMSAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O2.C8H6O4.C2H6O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10;9-7(10)5-2-1-3-6(4-5)8(11)12;3-1-2-4/h1-7H,(H,12,13);1-4H,(H,9,10)(H,11,12);3-4H,1-2H2.
What are the key properties of benzene-1,3-dicarboxylic acid;ethane-1,2-diol;naphthalene-1-carboxylic acid?
benzene-1,3-dicarboxylic acid;ethane-1,2-diol;naphthalene-1-carboxylic acid has a molecular weight of 400.38 g/mol, XLogP of 2.59, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-dicarboxylic acid;ethane-1,2-diol;naphthalene-1-carboxylic acid is sourced from PubChem (CID 175531954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).