2-[1-(3,4-dimethoxyphenyl)propan-2-yl]-2-hydroxypentanoic acid

C16H24O5 — CID 83052448

IUPAC2-[1-(3,4-dimethoxyphenyl)propan-2-yl]-2-hydroxypentanoic acid
SMILESCCCC(O)(C(=O)O)C(C)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C16H24O5/c1-5-8-16(19,15(17)18)11(2)9-12-6-7-13(20-3)14(10-12)21-4/h6-7,10-11,19H,5,8-9H2,1-4H3,(H,17,18)
InChIKeyVSAPOHWEEOWOMZ-UHFFFAOYSA-N
MW296.36 g/mol
LogP2.50
Rot. Bonds8

About 2-[1-(3,4-dimethoxyphenyl)propan-2-yl]-2-hydroxypentanoic acid

2-[1-(3,4-dimethoxyphenyl)propan-2-yl]-2-hydroxypentanoic acid (PubChem CID 83052448) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is 2-[1-(3,4-dimethoxyphenyl)propan-2-yl]-2-hydroxypentanoic acid.

Molecular Properties

Compound Name2-[1-(3,4-dimethoxyphenyl)propan-2-yl]-2-hydroxypentanoic acid
PubChem CID83052448
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Name2-[1-(3,4-dimethoxyphenyl)propan-2-yl]-2-hydroxypentanoic acid
SMILESCCCC(O)(C(=O)O)C(C)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C16H24O5/c1-5-8-16(19,15(17)18)11(2)9-12-6-7-13(20-3)14(10-12)21-4/h6-7,10-11,19H,5,8-9H2,1-4H3,(H,17,18)
InChIKeyVSAPOHWEEOWOMZ-UHFFFAOYSA-N
XLogP2.50
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
CID 58000802
(2R,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
CID 10693323
1-(3,4-dimethoxyphenyl)-2-methylpentan-3-one
CID 79019340
4-(3,4-dimethoxyphenyl)-2,2-dimethylbutanoic acid
CID 65298131
(2S)-2-bromo-3-(3,4-dimethoxyphenyl)propanoic acid
CID 11077082
2-amino-3-(3,4-dimethoxyphenyl)propanamide
CID 14132751
(2R)-3-(3,4-dimethoxyphenyl)-2-hydroxypropanoic acid
CID 14163336
2-chloro-3-(3,4-dimethoxyphenyl)propanoic acid
CID 83969809
4-[(2R,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-1,2-dimethoxybenzene
CID 515707
2-[(3-ethoxy-4-methoxyphenyl)methyl]-3-methylbutanoic acid
CID 84752900
3-[(3,4-dimethoxyphenyl)methyl]pentane-2,4-dione
CID 137479905
(2S)-3-(3,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10829890

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dimethoxyphenyl)propan-2-yl]-2-hydroxypentanoic acid?
The IUPAC name of 2-[1-(3,4-dimethoxyphenyl)propan-2-yl]-2-hydroxypentanoic acid (CID 83052448) is 2-[1-(3,4-dimethoxyphenyl)propan-2-yl]-2-hydroxypentanoic acid.
What is the SMILES notation for 2-[1-(3,4-dimethoxyphenyl)propan-2-yl]-2-hydroxypentanoic acid?
The canonical SMILES for 2-[1-(3,4-dimethoxyphenyl)propan-2-yl]-2-hydroxypentanoic acid is CCCC(O)(C(=O)O)C(C)Cc1ccc(OC)c(OC)c1.
What is the InChIKey of 2-[1-(3,4-dimethoxyphenyl)propan-2-yl]-2-hydroxypentanoic acid?
The InChIKey is VSAPOHWEEOWOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O5/c1-5-8-16(19,15(17)18)11(2)9-12-6-7-13(20-3)14(10-12)21-4/h6-7,10-11,19H,5,8-9H2,1-4H3,(H,17,18).
What are the key properties of 2-[1-(3,4-dimethoxyphenyl)propan-2-yl]-2-hydroxypentanoic acid?
2-[1-(3,4-dimethoxyphenyl)propan-2-yl]-2-hydroxypentanoic acid has a molecular weight of 296.36 g/mol, XLogP of 2.50, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dimethoxyphenyl)propan-2-yl]-2-hydroxypentanoic acid is sourced from PubChem (CID 83052448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).