2-[6-(dicarboxymethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]propanedioic acid

C16H16O8 — CID 174758249

IUPAC2-[6-(dicarboxymethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]propanedioic acid
SMILESO=C(O)C(C(=O)O)c1ccc2c(c1)CCC(C(C(=O)O)C(=O)O)C2
InChIInChI=1S/C16H16O8/c17-13(18)11(14(19)20)9-3-1-7-5-10(4-2-8(7)6-9)12(15(21)22)16(23)24/h1,3,6,10-12H,2,4-5H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)
InChIKeyHMBMXJUBIRFFBH-UHFFFAOYSA-N
MW336.30 g/mol
LogP0.83
Rot. Bonds6

About 2-[6-(dicarboxymethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]propanedioic acid

2-[6-(dicarboxymethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]propanedioic acid (PubChem CID 174758249) has the molecular formula C16H16O8 and a molecular weight of 336.30 g/mol. Its IUPAC name is 2-[6-(dicarboxymethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]propanedioic acid.

Molecular Properties

Compound Name2-[6-(dicarboxymethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]propanedioic acid
PubChem CID174758249
Molecular FormulaC16H16O8
Molecular Weight336.30 g/mol
Exact Mass336.08
IUPAC Name2-[6-(dicarboxymethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]propanedioic acid
SMILESO=C(O)C(C(=O)O)c1ccc2c(c1)CCC(C(C(=O)O)C(=O)O)C2
InChIInChI=1S/C16H16O8/c17-13(18)11(14(19)20)9-3-1-7-5-10(4-2-8(7)6-9)12(15(21)22)16(23)24/h1,3,6,10-12H,2,4-5H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)
InChIKeyHMBMXJUBIRFFBH-UHFFFAOYSA-N
XLogP0.83
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.30
LogP ≤ 50.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-2,6-di(propan-2-yl)-1,2,3,4-tetrahydronaphthalene
CID 177260649
2-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-2-fluoroacetic acid
CID 81358599
2,3-dihydro-1H-inden-5-yl(1,2,3,4-tetrahydronaphthalen-2-yl)methanamine
CID 107126500
cyclooctyl(5,6,7,8-tetrahydronaphthalen-2-yl)methanol
CID 65023370
3-methyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoic acid
CID 20556031
2-hydroxy-2-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetic acid
CID 115511253
2-pyridin-4-yl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetic acid
CID 116824978
2-(1,2,3,4-tetrahydronaphthalen-2-yl)butanoic acid
CID 142773351
3-hydroxy-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid
CID 82366719
methyl 2-hydroxy-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetate
CID 54467524
(2S)-6-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-amine
CID 55272655
2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]propanoic acid
CID 54959578

Frequently Asked Questions

What is the IUPAC name of 2-[6-(dicarboxymethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]propanedioic acid?
The IUPAC name of 2-[6-(dicarboxymethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]propanedioic acid (CID 174758249) is 2-[6-(dicarboxymethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]propanedioic acid.
What is the SMILES notation for 2-[6-(dicarboxymethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]propanedioic acid?
The canonical SMILES for 2-[6-(dicarboxymethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]propanedioic acid is O=C(O)C(C(=O)O)c1ccc2c(c1)CCC(C(C(=O)O)C(=O)O)C2.
What is the InChIKey of 2-[6-(dicarboxymethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]propanedioic acid?
The InChIKey is HMBMXJUBIRFFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O8/c17-13(18)11(14(19)20)9-3-1-7-5-10(4-2-8(7)6-9)12(15(21)22)16(23)24/h1,3,6,10-12H,2,4-5H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24).
What are the key properties of 2-[6-(dicarboxymethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]propanedioic acid?
2-[6-(dicarboxymethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]propanedioic acid has a molecular weight of 336.30 g/mol, XLogP of 0.83, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(dicarboxymethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]propanedioic acid is sourced from PubChem (CID 174758249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).