3,4-bis(3-methylhexyl)phthalic acid

C22H34O4 — CID 23514257

IUPAC3,4-bis(3-methylhexyl)phthalic acid
SMILESCCCC(C)CCc1ccc(C(=O)O)c(C(=O)O)c1CCC(C)CCC
InChIInChI=1S/C22H34O4/c1-5-7-15(3)9-11-17-12-14-19(21(23)24)20(22(25)26)18(17)13-10-16(4)8-6-2/h12,14-16H,5-11,13H2,1-4H3,(H,23,24)(H,25,26)
InChIKeyKDFICZZXEVJSAX-UHFFFAOYSA-N
MW362.51 g/mol
LogP5.82
Rot. Bonds12

About 3,4-bis(3-methylhexyl)phthalic acid

3,4-bis(3-methylhexyl)phthalic acid (PubChem CID 23514257) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is 3,4-bis(3-methylhexyl)phthalic acid.

Molecular Properties

Compound Name3,4-bis(3-methylhexyl)phthalic acid
PubChem CID23514257
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name3,4-bis(3-methylhexyl)phthalic acid
SMILESCCCC(C)CCc1ccc(C(=O)O)c(C(=O)O)c1CCC(C)CCC
InChIInChI=1S/C22H34O4/c1-5-7-15(3)9-11-17-12-14-19(21(23)24)20(22(25)26)18(17)13-10-16(4)8-6-2/h12,14-16H,5-11,13H2,1-4H3,(H,23,24)(H,25,26)
InChIKeyKDFICZZXEVJSAX-UHFFFAOYSA-N
XLogP5.82
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3,4-bis(3-ethylpentyl)phthalic acid
CID 23514274
3-nonyl-4-octylphthalic acid
CID 54095595
3,4-dibutylphthalic acid;silicic acid
CID 67175411
bis(3,4-dibutylphthalic acid);3,4-di(nonyl)phthalic acid
CID 87150790
4-propyl-3-undecylphthalic acid
CID 69473575
4-ethyl-3-(13-methyltetradecyl)phthalic acid
CID 69475151
3-(2-methylpropyl)-4-undecylphthalic acid
CID 69470722
4-decyl-3-(2-methylpropyl)phthalic acid
CID 69472278
4-ethyl-3-pentadecylphthalic acid
CID 69473605
3,4-dioctylphthalic acid;2-methylpropan-2-ol
CID 175089754
3-propan-2-yl-4-tetradecylphthalic acid
CID 69477838
3,4-dioctylphthalic acid;furan
CID 174919574

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(3-methylhexyl)phthalic acid?
The IUPAC name of 3,4-bis(3-methylhexyl)phthalic acid (CID 23514257) is 3,4-bis(3-methylhexyl)phthalic acid.
What is the SMILES notation for 3,4-bis(3-methylhexyl)phthalic acid?
The canonical SMILES for 3,4-bis(3-methylhexyl)phthalic acid is CCCC(C)CCc1ccc(C(=O)O)c(C(=O)O)c1CCC(C)CCC.
What is the InChIKey of 3,4-bis(3-methylhexyl)phthalic acid?
The InChIKey is KDFICZZXEVJSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O4/c1-5-7-15(3)9-11-17-12-14-19(21(23)24)20(22(25)26)18(17)13-10-16(4)8-6-2/h12,14-16H,5-11,13H2,1-4H3,(H,23,24)(H,25,26).
What are the key properties of 3,4-bis(3-methylhexyl)phthalic acid?
3,4-bis(3-methylhexyl)phthalic acid has a molecular weight of 362.51 g/mol, XLogP of 5.82, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(3-methylhexyl)phthalic acid is sourced from PubChem (CID 23514257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).