1-(3,4-dicarboxy-1,2,3,4-tetrahydronaphthalen-1-yl)cyclobutane-1,2,3,4-tetracarboxylic acid

C20H18O12 — CID 91389941

IUPAC1-(3,4-dicarboxy-1,2,3,4-tetrahydronaphthalen-1-yl)cyclobutane-1,2,3,4-tetracarboxylic acid
SMILESO=C(O)C1CC(C2(C(=O)O)C(C(=O)O)C(C(=O)O)C2C(=O)O)c2ccccc2C1C(=O)O
InChIInChI=1S/C20H18O12/c21-14(22)8-5-9(6-3-1-2-4-7(6)10(8)15(23)24)20(19(31)32)12(17(27)28)11(16(25)26)13(20)18(29)30/h1-4,8-13H,5H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H,29,30)(H,31,32)
InChIKeyRDDJDPRLSDWSJV-UHFFFAOYSA-N
MW450.35 g/mol
LogP0.23
Rot. Bonds7

About 1-(3,4-dicarboxy-1,2,3,4-tetrahydronaphthalen-1-yl)cyclobutane-1,2,3,4-tetracarboxylic acid

1-(3,4-dicarboxy-1,2,3,4-tetrahydronaphthalen-1-yl)cyclobutane-1,2,3,4-tetracarboxylic acid (PubChem CID 91389941) has the molecular formula C20H18O12 and a molecular weight of 450.35 g/mol. Its IUPAC name is 1-(3,4-dicarboxy-1,2,3,4-tetrahydronaphthalen-1-yl)cyclobutane-1,2,3,4-tetracarboxylic acid.

Molecular Properties

Compound Name1-(3,4-dicarboxy-1,2,3,4-tetrahydronaphthalen-1-yl)cyclobutane-1,2,3,4-tetracarboxylic acid
PubChem CID91389941
Molecular FormulaC20H18O12
Molecular Weight450.35 g/mol
Exact Mass450.08
IUPAC Name1-(3,4-dicarboxy-1,2,3,4-tetrahydronaphthalen-1-yl)cyclobutane-1,2,3,4-tetracarboxylic acid
SMILESO=C(O)C1CC(C2(C(=O)O)C(C(=O)O)C(C(=O)O)C2C(=O)O)c2ccccc2C1C(=O)O
InChIInChI=1S/C20H18O12/c21-14(22)8-5-9(6-3-1-2-4-7(6)10(8)15(23)24)20(19(31)32)12(17(27)28)11(16(25)26)13(20)18(29)30/h1-4,8-13H,5H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H,29,30)(H,31,32)
InChIKeyRDDJDPRLSDWSJV-UHFFFAOYSA-N
XLogP0.23
TPSA223.80 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.35
LogP ≤ 50.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

1-phenylcyclobutane-1,2,3,4-tetracarboxylic acid
CID 139715001
3-methyl-2,3-dihydro-1H-indene-1,2-dicarboxylic acid
CID 142007769
2,3-dihydro-1H-indene-1,2-dicarboxylic acid
CID 21427203
(2R,3R,5S,6R)-tricyclo[5.4.0.02,6]undeca-1(11),7,9-triene-3,5-dicarboxylic acid
CID 11876849
(1S,8R,9S)-11-nitroso-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylic acid
CID 132579853
(2R,16R)-pentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3,5,7,10,12,14-hexaene-1-carboxylic acid
CID 98626260
cis-(1R,2S)-2-phenylcyclopropane-1-carboxylic acid
CID 778516
2-(2-bromobenzoyl)cyclopropane-1-carboxylic acid
CID 116918592
(1S,2S)-2-hydroxy-2,3-dihydro-1H-indene-1-carboxylic acid
CID 15696258
(1S,3S)-1,3-diphenyl-2,3-dihydro-1H-indene-2-carboxylic acid
CID 70130242
pentacyclo[9.6.0.01,4.05,10.012,17]heptadeca-5,7,9,12,14,16-hexaene-3-carboxylic acid
CID 148621381
1-carbamoyl-2,3-dihydro-1H-indene-2-carboxylic acid
CID 91536565

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dicarboxy-1,2,3,4-tetrahydronaphthalen-1-yl)cyclobutane-1,2,3,4-tetracarboxylic acid?
The IUPAC name of 1-(3,4-dicarboxy-1,2,3,4-tetrahydronaphthalen-1-yl)cyclobutane-1,2,3,4-tetracarboxylic acid (CID 91389941) is 1-(3,4-dicarboxy-1,2,3,4-tetrahydronaphthalen-1-yl)cyclobutane-1,2,3,4-tetracarboxylic acid.
What is the SMILES notation for 1-(3,4-dicarboxy-1,2,3,4-tetrahydronaphthalen-1-yl)cyclobutane-1,2,3,4-tetracarboxylic acid?
The canonical SMILES for 1-(3,4-dicarboxy-1,2,3,4-tetrahydronaphthalen-1-yl)cyclobutane-1,2,3,4-tetracarboxylic acid is O=C(O)C1CC(C2(C(=O)O)C(C(=O)O)C(C(=O)O)C2C(=O)O)c2ccccc2C1C(=O)O.
What is the InChIKey of 1-(3,4-dicarboxy-1,2,3,4-tetrahydronaphthalen-1-yl)cyclobutane-1,2,3,4-tetracarboxylic acid?
The InChIKey is RDDJDPRLSDWSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O12/c21-14(22)8-5-9(6-3-1-2-4-7(6)10(8)15(23)24)20(19(31)32)12(17(27)28)11(16(25)26)13(20)18(29)30/h1-4,8-13H,5H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H,29,30)(H,31,32).
What are the key properties of 1-(3,4-dicarboxy-1,2,3,4-tetrahydronaphthalen-1-yl)cyclobutane-1,2,3,4-tetracarboxylic acid?
1-(3,4-dicarboxy-1,2,3,4-tetrahydronaphthalen-1-yl)cyclobutane-1,2,3,4-tetracarboxylic acid has a molecular weight of 450.35 g/mol, XLogP of 0.23, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dicarboxy-1,2,3,4-tetrahydronaphthalen-1-yl)cyclobutane-1,2,3,4-tetracarboxylic acid is sourced from PubChem (CID 91389941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).