2-(1,2,3,4-tetrahydronaphthalen-1-yl)butanedioic acid

C14H16O4 — CID 23057353

IUPAC2-(1,2,3,4-tetrahydronaphthalen-1-yl)butanedioic acid
SMILESO=C(O)CC(C(=O)O)C1CCCc2ccccc21
InChIInChI=1S/C14H16O4/c15-13(16)8-12(14(17)18)11-7-3-5-9-4-1-2-6-10(9)11/h1-2,4,6,11-12H,3,5,7-8H2,(H,15,16)(H,17,18)
InChIKeyPAYVNGLXRRKQEG-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.28
Rot. Bonds4

About 2-(1,2,3,4-tetrahydronaphthalen-1-yl)butanedioic acid

2-(1,2,3,4-tetrahydronaphthalen-1-yl)butanedioic acid (PubChem CID 23057353) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is 2-(1,2,3,4-tetrahydronaphthalen-1-yl)butanedioic acid.

Molecular Properties

Compound Name2-(1,2,3,4-tetrahydronaphthalen-1-yl)butanedioic acid
PubChem CID23057353
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name2-(1,2,3,4-tetrahydronaphthalen-1-yl)butanedioic acid
SMILESO=C(O)CC(C(=O)O)C1CCCc2ccccc21
InChIInChI=1S/C14H16O4/c15-13(16)8-12(14(17)18)11-7-3-5-9-4-1-2-6-10(9)11/h1-2,4,6,11-12H,3,5,7-8H2,(H,15,16)(H,17,18)
InChIKeyPAYVNGLXRRKQEG-UHFFFAOYSA-N
XLogP2.28
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-3-acetylsulfanyl-2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid
CID 129410508
3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)butanoic acid
CID 43652089
2-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 140759820
1-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanol
CID 63247593
2-(2,3-dihydro-1H-inden-1-yl)-3-sulfanylpropanamide
CID 91339808
2-cyclopropyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanol
CID 64906726
5-(1,2,3,4-tetrahydronaphthalen-1-yl)pentanoic acid
CID 71387603
ethane;1-propan-2-yl-1,2,3,4-tetrahydronaphthalene
CID 144539733
(2S)-2-[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]sulfanylbutanedioic acid
CID 7673611
3-methyl-5-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-5-oxopentanoic acid
CID 62966289
2-[carboxymethyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]acetic acid
CID 118026801
7-(1,2,3,4-tetrahydronaphthalen-1-yl)heptanoic acid
CID 70165962

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,4-tetrahydronaphthalen-1-yl)butanedioic acid?
The IUPAC name of 2-(1,2,3,4-tetrahydronaphthalen-1-yl)butanedioic acid (CID 23057353) is 2-(1,2,3,4-tetrahydronaphthalen-1-yl)butanedioic acid.
What is the SMILES notation for 2-(1,2,3,4-tetrahydronaphthalen-1-yl)butanedioic acid?
The canonical SMILES for 2-(1,2,3,4-tetrahydronaphthalen-1-yl)butanedioic acid is O=C(O)CC(C(=O)O)C1CCCc2ccccc21.
What is the InChIKey of 2-(1,2,3,4-tetrahydronaphthalen-1-yl)butanedioic acid?
The InChIKey is PAYVNGLXRRKQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c15-13(16)8-12(14(17)18)11-7-3-5-9-4-1-2-6-10(9)11/h1-2,4,6,11-12H,3,5,7-8H2,(H,15,16)(H,17,18).
What are the key properties of 2-(1,2,3,4-tetrahydronaphthalen-1-yl)butanedioic acid?
2-(1,2,3,4-tetrahydronaphthalen-1-yl)butanedioic acid has a molecular weight of 248.28 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3,4-tetrahydronaphthalen-1-yl)butanedioic acid is sourced from PubChem (CID 23057353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).