(2S)-2-methyl-2-(4-propoxyphenyl)butanedioate

C14H16O5-2 — CID 7027575

IUPAC(2S)-2-methyl-2-(4-propoxyphenyl)butanedioate
SMILESCCCOc1ccc([C@](C)(CC(=O)[O-])C(=O)[O-])cc1
InChIInChI=1S/C14H18O5/c1-3-8-19-11-6-4-10(5-7-11)14(2,13(17)18)9-12(15)16/h4-7H,3,8-9H2,1-2H3,(H,15,16)(H,17,18)/p-2/t14-/m0/s1
InChIKeyBFONTILBNIWFDK-AWEZNQCLSA-L
MW264.28 g/mol
LogP-0.38
Rot. Bonds7

About (2S)-2-methyl-2-(4-propoxyphenyl)butanedioate

(2S)-2-methyl-2-(4-propoxyphenyl)butanedioate (PubChem CID 7027575) has the molecular formula C14H16O5-2 and a molecular weight of 264.28 g/mol. Its IUPAC name is (2S)-2-methyl-2-(4-propoxyphenyl)butanedioate.

Molecular Properties

Compound Name(2S)-2-methyl-2-(4-propoxyphenyl)butanedioate
PubChem CID7027575
Molecular FormulaC14H16O5-2
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Name(2S)-2-methyl-2-(4-propoxyphenyl)butanedioate
SMILESCCCOc1ccc([C@](C)(CC(=O)[O-])C(=O)[O-])cc1
InChIInChI=1S/C14H18O5/c1-3-8-19-11-6-4-10(5-7-11)14(2,13(17)18)9-12(15)16/h4-7H,3,8-9H2,1-2H3,(H,15,16)(H,17,18)/p-2/t14-/m0/s1
InChIKeyBFONTILBNIWFDK-AWEZNQCLSA-L
XLogP-0.38
TPSA89.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 5-0.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-hydroxy-2-(4-propoxyphenyl)propanoic acid
CID 61237802
1-(2-hydroperoxypropan-2-yl)-4-propoxybenzene
CID 11481238
ethyl 2,2-difluoro-2-(4-propoxyphenyl)acetate
CID 55120663
tert-butyl N-[1-hydroxy-1-(4-propoxyphenyl)ethyl]carbamate
CID 174717157
2-amino-2-(4-propoxyphenyl)propan-1-ol
CID 61056640
3-(ethylamino)-3-(4-propoxyphenyl)butanamide
CID 65234068
ethyl 2-ethyl-3-hydroxy-3-(4-propoxyphenyl)butanoate
CID 62394724
ethyl 3-(ethylamino)-3-(4-propoxyphenyl)butanoate
CID 65233555
1,1,1-trifluoro-2-(4-propoxyphenyl)butan-2-ol
CID 83957964
1-(4-fluorophenyl)-1-(4-propoxyphenyl)ethanol
CID 62795916
2-(4-tert-butylphenoxy)-N-(4-propoxyphenyl)acetamide
CID 4945067
(3S)-3-amino-3-(4-butoxyphenyl)butanoic acid
CID 2054301

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-2-(4-propoxyphenyl)butanedioate?
The IUPAC name of (2S)-2-methyl-2-(4-propoxyphenyl)butanedioate (CID 7027575) is (2S)-2-methyl-2-(4-propoxyphenyl)butanedioate.
What is the SMILES notation for (2S)-2-methyl-2-(4-propoxyphenyl)butanedioate?
The canonical SMILES for (2S)-2-methyl-2-(4-propoxyphenyl)butanedioate is CCCOc1ccc([C@](C)(CC(=O)[O-])C(=O)[O-])cc1.
What is the InChIKey of (2S)-2-methyl-2-(4-propoxyphenyl)butanedioate?
The InChIKey is BFONTILBNIWFDK-AWEZNQCLSA-L. The full InChI is InChI=1S/C14H18O5/c1-3-8-19-11-6-4-10(5-7-11)14(2,13(17)18)9-12(15)16/h4-7H,3,8-9H2,1-2H3,(H,15,16)(H,17,18)/p-2/t14-/m0/s1.
What are the key properties of (2S)-2-methyl-2-(4-propoxyphenyl)butanedioate?
(2S)-2-methyl-2-(4-propoxyphenyl)butanedioate has a molecular weight of 264.28 g/mol, XLogP of -0.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-2-(4-propoxyphenyl)butanedioate is sourced from PubChem (CID 7027575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).