(2R)-2-(4-propoxyphenyl)butanedioate

C13H14O5-2 — CID 7037635

IUPAC(2R)-2-(4-propoxyphenyl)butanedioate
SMILESCCCOc1ccc([C@@H](CC(=O)[O-])C(=O)[O-])cc1
InChIInChI=1S/C13H16O5/c1-2-7-18-10-5-3-9(4-6-10)11(13(16)17)8-12(14)15/h3-6,11H,2,7-8H2,1H3,(H,14,15)(H,16,17)/p-2/t11-/m1/s1
InChIKeyXLGBUOUEMBRMFC-LLVKDONJSA-L
MW250.25 g/mol
LogP-0.55
Rot. Bonds7

About (2R)-2-(4-propoxyphenyl)butanedioate

(2R)-2-(4-propoxyphenyl)butanedioate (PubChem CID 7037635) has the molecular formula C13H14O5-2 and a molecular weight of 250.25 g/mol. Its IUPAC name is (2R)-2-(4-propoxyphenyl)butanedioate.

Molecular Properties

Compound Name(2R)-2-(4-propoxyphenyl)butanedioate
PubChem CID7037635
Molecular FormulaC13H14O5-2
Molecular Weight250.25 g/mol
Exact Mass250.09
IUPAC Name(2R)-2-(4-propoxyphenyl)butanedioate
SMILESCCCOc1ccc([C@@H](CC(=O)[O-])C(=O)[O-])cc1
InChIInChI=1S/C13H16O5/c1-2-7-18-10-5-3-9(4-6-10)11(13(16)17)8-12(14)15/h3-6,11H,2,7-8H2,1H3,(H,14,15)(H,16,17)/p-2/t11-/m1/s1
InChIKeyXLGBUOUEMBRMFC-LLVKDONJSA-L
XLogP-0.55
TPSA89.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 5-0.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[4-[4-[4-[(1S)-1,2-dicarboxylatoethyl]phenoxy]butoxy]phenyl]butanedioate
CID 7563904
(2R)-2-(4-methoxyphenyl)butanedioate
CID 6941687
(3S)-3-azaniumyl-3-(4-butoxyphenyl)propanoate
CID 2266359
4-amino-3-(4-propoxyphenyl)hexanoic acid
CID 66096290
(3R)-3-amino-3-(4-propoxyphenyl)propanoic acid
CID 2060966
(3S)-3-[(4-fluorophenyl)sulfonylamino]-3-(4-propoxyphenyl)propanoate
CID 7323445
2-chloro-2-(4-propoxyphenyl)acetic acid
CID 82288302
2-(4-propoxyphenyl)pentan-3-one
CID 79307354
3-(4-propoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate
CID 4182215
(3R)-3-[(3,4-dimethylbenzoyl)amino]-3-(4-propoxyphenyl)propanoate
CID 7044672
(3S)-3-[(2,5-dichlorobenzoyl)amino]-3-(4-propoxyphenyl)propanoate
CID 7044686
2-(4-methoxyphenyl)hexanoate
CID 19815864

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-propoxyphenyl)butanedioate?
The IUPAC name of (2R)-2-(4-propoxyphenyl)butanedioate (CID 7037635) is (2R)-2-(4-propoxyphenyl)butanedioate.
What is the SMILES notation for (2R)-2-(4-propoxyphenyl)butanedioate?
The canonical SMILES for (2R)-2-(4-propoxyphenyl)butanedioate is CCCOc1ccc([C@@H](CC(=O)[O-])C(=O)[O-])cc1.
What is the InChIKey of (2R)-2-(4-propoxyphenyl)butanedioate?
The InChIKey is XLGBUOUEMBRMFC-LLVKDONJSA-L. The full InChI is InChI=1S/C13H16O5/c1-2-7-18-10-5-3-9(4-6-10)11(13(16)17)8-12(14)15/h3-6,11H,2,7-8H2,1H3,(H,14,15)(H,16,17)/p-2/t11-/m1/s1.
What are the key properties of (2R)-2-(4-propoxyphenyl)butanedioate?
(2R)-2-(4-propoxyphenyl)butanedioate has a molecular weight of 250.25 g/mol, XLogP of -0.55, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-propoxyphenyl)butanedioate is sourced from PubChem (CID 7037635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).