4-(2-ethyl-5-hydroxyhexyl)phthalic acid

C16H22O5 — CID 172846740

IUPAC4-(2-ethyl-5-hydroxyhexyl)phthalic acid
SMILESCCC(CCC(C)O)Cc1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C16H22O5/c1-3-11(5-4-10(2)17)8-12-6-7-13(15(18)19)14(9-12)16(20)21/h6-7,9-11,17H,3-5,8H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyXNIHXIJINRBQCC-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.81
Rot. Bonds8

About 4-(2-ethyl-5-hydroxyhexyl)phthalic acid

4-(2-ethyl-5-hydroxyhexyl)phthalic acid (PubChem CID 172846740) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is 4-(2-ethyl-5-hydroxyhexyl)phthalic acid.

Molecular Properties

Compound Name4-(2-ethyl-5-hydroxyhexyl)phthalic acid
PubChem CID172846740
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name4-(2-ethyl-5-hydroxyhexyl)phthalic acid
SMILESCCC(CCC(C)O)Cc1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C16H22O5/c1-3-11(5-4-10(2)17)8-12-6-7-13(15(18)19)14(9-12)16(20)21/h6-7,9-11,17H,3-5,8H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyXNIHXIJINRBQCC-UHFFFAOYSA-N
XLogP2.81
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[4,6-bis[2-carboxy-4-(2-ethylhexyl)anilino]-1,3,5-triazin-2-yl]amino]-5-(2-ethylhexyl)benzoic acid
CID 150193409
4-[[4-[1-[4-[(3,4-dicarboxyphenyl)methyl]phenyl]ethyl]phenyl]methyl]phthalic acid
CID 22709094
4-(2-carboxy-5-sulfanylpentyl)phthalic acid
CID 23534146
4-(2,3-diphenylpropyl)phthalic acid
CID 174539702
4-(aminomethyl)phthalic acid;hydrochloride
CID 138040223
3,3-bis[2-cyano-4-(2-ethylhexyl)phenyl]prop-2-enoic acid
CID 175286901
2-fluoro-4-(3-hydroxybutylamino)benzoic acid
CID 115485505
2-butan-2-yl-4-(chloromethyl)benzoic acid
CID 175154137
5-ethyl-2-(8-methylnonoxycarbonyl)benzoic acid
CID 139911690
4-[2-[2-(3,4-dicarboxyphenyl)acetyl]oxy-2-oxoethyl]phthalic acid
CID 162070629
2-(2-ethylhexyl)-3-hexylterephthalic acid
CID 174230250
4-[[ethyl(2-ethylbutyl)amino]methyl]-2-fluorobenzoic acid
CID 106699154

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethyl-5-hydroxyhexyl)phthalic acid?
The IUPAC name of 4-(2-ethyl-5-hydroxyhexyl)phthalic acid (CID 172846740) is 4-(2-ethyl-5-hydroxyhexyl)phthalic acid.
What is the SMILES notation for 4-(2-ethyl-5-hydroxyhexyl)phthalic acid?
The canonical SMILES for 4-(2-ethyl-5-hydroxyhexyl)phthalic acid is CCC(CCC(C)O)Cc1ccc(C(=O)O)c(C(=O)O)c1.
What is the InChIKey of 4-(2-ethyl-5-hydroxyhexyl)phthalic acid?
The InChIKey is XNIHXIJINRBQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5/c1-3-11(5-4-10(2)17)8-12-6-7-13(15(18)19)14(9-12)16(20)21/h6-7,9-11,17H,3-5,8H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 4-(2-ethyl-5-hydroxyhexyl)phthalic acid?
4-(2-ethyl-5-hydroxyhexyl)phthalic acid has a molecular weight of 294.35 g/mol, XLogP of 2.81, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethyl-5-hydroxyhexyl)phthalic acid is sourced from PubChem (CID 172846740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).