3-[4-(2-methylprop-2-enoxy)hexyl]benzene-1,2,4-tricarboxylic acid

C19H24O7 — CID 68575853

IUPAC3-[4-(2-methylprop-2-enoxy)hexyl]benzene-1,2,4-tricarboxylic acid
SMILESC=C(C)COC(CC)CCCc1c(C(=O)O)ccc(C(=O)O)c1C(=O)O
InChIInChI=1S/C19H24O7/c1-4-12(26-10-11(2)3)6-5-7-13-14(17(20)21)8-9-15(18(22)23)16(13)19(24)25/h8-9,12H,2,4-7,10H2,1,3H3,(H,20,21)(H,22,23)(H,24,25)
InChIKeyBJKHNSGYGRLXQM-UHFFFAOYSA-N
MW364.39 g/mol
LogP3.48
Rot. Bonds11

About 3-[4-(2-methylprop-2-enoxy)hexyl]benzene-1,2,4-tricarboxylic acid

3-[4-(2-methylprop-2-enoxy)hexyl]benzene-1,2,4-tricarboxylic acid (PubChem CID 68575853) has the molecular formula C19H24O7 and a molecular weight of 364.39 g/mol. Its IUPAC name is 3-[4-(2-methylprop-2-enoxy)hexyl]benzene-1,2,4-tricarboxylic acid.

Molecular Properties

Compound Name3-[4-(2-methylprop-2-enoxy)hexyl]benzene-1,2,4-tricarboxylic acid
PubChem CID68575853
Molecular FormulaC19H24O7
Molecular Weight364.39 g/mol
Exact Mass364.15
IUPAC Name3-[4-(2-methylprop-2-enoxy)hexyl]benzene-1,2,4-tricarboxylic acid
SMILESC=C(C)COC(CC)CCCc1c(C(=O)O)ccc(C(=O)O)c1C(=O)O
InChIInChI=1S/C19H24O7/c1-4-12(26-10-11(2)3)6-5-7-13-14(17(20)21)8-9-15(18(22)23)16(13)19(24)25/h8-9,12H,2,4-7,10H2,1,3H3,(H,20,21)(H,22,23)(H,24,25)
InChIKeyBJKHNSGYGRLXQM-UHFFFAOYSA-N
XLogP3.48
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2,4-bis[2-(1-octan-3-yloxyethoxy)ethyl]benzene-1,3-dicarboxylic acid
CID 121375738
3-(2-methylprop-2-enoxy)pentane
CID 123638560
4-butan-2-yl-3-heptylphthalic acid
CID 69471939
2,4-dibutylbenzene-1,3-dicarboxylic acid
CID 23617934
3-ethyl-4-(2-methylprop-2-enoyl)phthalic acid
CID 141386478
3,4-bis(3-ethylpentyl)phthalic acid
CID 23514274
4-(dimethylamino)-2-[1-(2-methylprop-2-enoxy)ethyl]benzoic acid
CID 23190372
4-ethyl-3-(13-methyltetradecyl)phthalic acid
CID 69475151
2-heptyl-4-methylbenzene-1,3-dicarboxylic acid
CID 151074604
3-heptadecyl-4-methylphthalic acid
CID 69470656
4-methyl-3-(8-methylnonyl)phthalic acid
CID 69474382
4-methyl-3-(14-methylpentadecyl)phthalic acid
CID 69473037

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methylprop-2-enoxy)hexyl]benzene-1,2,4-tricarboxylic acid?
The IUPAC name of 3-[4-(2-methylprop-2-enoxy)hexyl]benzene-1,2,4-tricarboxylic acid (CID 68575853) is 3-[4-(2-methylprop-2-enoxy)hexyl]benzene-1,2,4-tricarboxylic acid.
What is the SMILES notation for 3-[4-(2-methylprop-2-enoxy)hexyl]benzene-1,2,4-tricarboxylic acid?
The canonical SMILES for 3-[4-(2-methylprop-2-enoxy)hexyl]benzene-1,2,4-tricarboxylic acid is C=C(C)COC(CC)CCCc1c(C(=O)O)ccc(C(=O)O)c1C(=O)O.
What is the InChIKey of 3-[4-(2-methylprop-2-enoxy)hexyl]benzene-1,2,4-tricarboxylic acid?
The InChIKey is BJKHNSGYGRLXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O7/c1-4-12(26-10-11(2)3)6-5-7-13-14(17(20)21)8-9-15(18(22)23)16(13)19(24)25/h8-9,12H,2,4-7,10H2,1,3H3,(H,20,21)(H,22,23)(H,24,25).
What are the key properties of 3-[4-(2-methylprop-2-enoxy)hexyl]benzene-1,2,4-tricarboxylic acid?
3-[4-(2-methylprop-2-enoxy)hexyl]benzene-1,2,4-tricarboxylic acid has a molecular weight of 364.39 g/mol, XLogP of 3.48, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methylprop-2-enoxy)hexyl]benzene-1,2,4-tricarboxylic acid is sourced from PubChem (CID 68575853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).