2-(3,4-diethoxyphenyl)butanedioic acid

C14H18O6 — CID 4917876

IUPAC2-(3,4-diethoxyphenyl)butanedioic acid
SMILESCCOc1ccc(C(CC(=O)O)C(=O)O)cc1OCC
InChIInChI=1S/C14H18O6/c1-3-19-11-6-5-9(7-12(11)20-4-2)10(14(17)18)8-13(15)16/h5-7,10H,3-4,8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyNKPVTSRBYAKCCO-UHFFFAOYSA-N
MW282.29 g/mol
LogP2.13
Rot. Bonds8

About 2-(3,4-diethoxyphenyl)butanedioic acid

2-(3,4-diethoxyphenyl)butanedioic acid (PubChem CID 4917876) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is 2-(3,4-diethoxyphenyl)butanedioic acid.

Molecular Properties

Compound Name2-(3,4-diethoxyphenyl)butanedioic acid
PubChem CID4917876
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Name2-(3,4-diethoxyphenyl)butanedioic acid
SMILESCCOc1ccc(C(CC(=O)O)C(=O)O)cc1OCC
InChIInChI=1S/C14H18O6/c1-3-19-11-6-5-9(7-12(11)20-4-2)10(14(17)18)8-13(15)16/h5-7,10H,3-4,8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyNKPVTSRBYAKCCO-UHFFFAOYSA-N
XLogP2.13
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-ethoxyphenyl)butanedioic acid
CID 112508431
3-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)propanoic acid
CID 16642004
6-(3,4-diethoxyphenyl)-6-hydroxyhexanoic acid
CID 43447097
2-(4-ethoxy-3-methylphenyl)-4-methylpentanoic acid
CID 112518760
(5R)-5-amino-5-(3,4-diethoxyphenyl)pentanoic acid
CID 28931104
(3S)-3-amino-3-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]propanoic acid
CID 9152526
3-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoic acid
CID 21082339
3-acetamido-3-(4-ethoxy-3-methoxyphenyl)propanoic acid
CID 5121115
methyl 2-(3,4-diethoxyphenyl)propanoate
CID 55071930
(1S)-1-(3,4-diethoxyphenyl)propan-1-ol
CID 82758130
5-(3,4-diethoxyphenyl)-3-methyl-5-oxopentanoic acid
CID 62934490
3-(4-ethoxy-3-methylphenyl)butanoic acid
CID 82286931

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-diethoxyphenyl)butanedioic acid?
The IUPAC name of 2-(3,4-diethoxyphenyl)butanedioic acid (CID 4917876) is 2-(3,4-diethoxyphenyl)butanedioic acid.
What is the SMILES notation for 2-(3,4-diethoxyphenyl)butanedioic acid?
The canonical SMILES for 2-(3,4-diethoxyphenyl)butanedioic acid is CCOc1ccc(C(CC(=O)O)C(=O)O)cc1OCC.
What is the InChIKey of 2-(3,4-diethoxyphenyl)butanedioic acid?
The InChIKey is NKPVTSRBYAKCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O6/c1-3-19-11-6-5-9(7-12(11)20-4-2)10(14(17)18)8-13(15)16/h5-7,10H,3-4,8H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-(3,4-diethoxyphenyl)butanedioic acid?
2-(3,4-diethoxyphenyl)butanedioic acid has a molecular weight of 282.29 g/mol, XLogP of 2.13, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-diethoxyphenyl)butanedioic acid is sourced from PubChem (CID 4917876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).