3-ethylphthalic acid;propyl 2-hydroxyacetate

C15H20O7 — CID 158831271

IUPAC3-ethylphthalic acid;propyl 2-hydroxyacetate
SMILESCCCOC(=O)CO.CCc1cccc(C(=O)O)c1C(=O)O
InChIInChI=1S/C10H10O4.C5H10O3/c1-2-6-4-3-5-7(9(11)12)8(6)10(13)14;1-2-3-8-5(7)4-6/h3-5H,2H2,1H3,(H,11,12)(H,13,14);6H,2-4H2,1H3
InChIKeyIXBNQFPRYLFCCW-UHFFFAOYSA-N
MW312.32 g/mol
LogP1.58
Rot. Bonds6

About 3-ethylphthalic acid;propyl 2-hydroxyacetate

3-ethylphthalic acid;propyl 2-hydroxyacetate (PubChem CID 158831271) has the molecular formula C15H20O7 and a molecular weight of 312.32 g/mol. Its IUPAC name is 3-ethylphthalic acid;propyl 2-hydroxyacetate.

Molecular Properties

Compound Name3-ethylphthalic acid;propyl 2-hydroxyacetate
PubChem CID158831271
Molecular FormulaC15H20O7
Molecular Weight312.32 g/mol
Exact Mass312.12
IUPAC Name3-ethylphthalic acid;propyl 2-hydroxyacetate
SMILESCCCOC(=O)CO.CCc1cccc(C(=O)O)c1C(=O)O
InChIInChI=1S/C10H10O4.C5H10O3/c1-2-6-4-3-5-7(9(11)12)8(6)10(13)14;1-2-3-8-5(7)4-6/h3-5H,2H2,1H3,(H,11,12)(H,13,14);6H,2-4H2,1H3
InChIKeyIXBNQFPRYLFCCW-UHFFFAOYSA-N
XLogP1.58
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2,3-bis(propoxycarbonyl)benzoic acid
CID 91156488
2-ethyl-6-(propoxycarbonylamino)benzoic acid
CID 19845860
3-butylphthalic acid;hydrate
CID 174841186
CID 86730690
CID 86730690
3-dodecylphthalic acid
CID 19855185
3-tetradecylphthalic acid
CID 22912670
butyl 2-hydroxyacetate;2-methoxycarbonylbenzoic acid
CID 159176473
2,6-diethylbenzoic acid;molecular nitrogen
CID 70486014
2-(10-methylundecyl)-6-propoxycarbonylbenzoic acid
CID 160726313
3-(3-hydroxybutyl)phthalic acid
CID 172943535
3-octoxycarbonylphthalic acid
CID 141109904
2-ethyl-3-(hydroxymethyl)benzoic acid
CID 141102852

Frequently Asked Questions

What is the IUPAC name of 3-ethylphthalic acid;propyl 2-hydroxyacetate?
The IUPAC name of 3-ethylphthalic acid;propyl 2-hydroxyacetate (CID 158831271) is 3-ethylphthalic acid;propyl 2-hydroxyacetate.
What is the SMILES notation for 3-ethylphthalic acid;propyl 2-hydroxyacetate?
The canonical SMILES for 3-ethylphthalic acid;propyl 2-hydroxyacetate is CCCOC(=O)CO.CCc1cccc(C(=O)O)c1C(=O)O.
What is the InChIKey of 3-ethylphthalic acid;propyl 2-hydroxyacetate?
The InChIKey is IXBNQFPRYLFCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4.C5H10O3/c1-2-6-4-3-5-7(9(11)12)8(6)10(13)14;1-2-3-8-5(7)4-6/h3-5H,2H2,1H3,(H,11,12)(H,13,14);6H,2-4H2,1H3.
What are the key properties of 3-ethylphthalic acid;propyl 2-hydroxyacetate?
3-ethylphthalic acid;propyl 2-hydroxyacetate has a molecular weight of 312.32 g/mol, XLogP of 1.58, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylphthalic acid;propyl 2-hydroxyacetate is sourced from PubChem (CID 158831271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).