4-decyl-3-(2-methylpropyl)phthalic acid

C22H34O4 — CID 69472278

IUPAC4-decyl-3-(2-methylpropyl)phthalic acid
SMILESCCCCCCCCCCc1ccc(C(=O)O)c(C(=O)O)c1CC(C)C
InChIInChI=1S/C22H34O4/c1-4-5-6-7-8-9-10-11-12-17-13-14-18(21(23)24)20(22(25)26)19(17)15-16(2)3/h13-14,16H,4-12,15H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyTVSXRQIPIXWERB-UHFFFAOYSA-N
MW362.51 g/mol
LogP5.96
Rot. Bonds13

About 4-decyl-3-(2-methylpropyl)phthalic acid

4-decyl-3-(2-methylpropyl)phthalic acid (PubChem CID 69472278) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is 4-decyl-3-(2-methylpropyl)phthalic acid.

Molecular Properties

Compound Name4-decyl-3-(2-methylpropyl)phthalic acid
PubChem CID69472278
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name4-decyl-3-(2-methylpropyl)phthalic acid
SMILESCCCCCCCCCCc1ccc(C(=O)O)c(C(=O)O)c1CC(C)C
InChIInChI=1S/C22H34O4/c1-4-5-6-7-8-9-10-11-12-17-13-14-18(21(23)24)20(22(25)26)19(17)15-16(2)3/h13-14,16H,4-12,15H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyTVSXRQIPIXWERB-UHFFFAOYSA-N
XLogP5.96
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methylpropyl)-4-undecylphthalic acid
CID 69470722
3-nonyl-4-octylphthalic acid
CID 54095595
bis(3,4-dibutylphthalic acid);3,4-di(nonyl)phthalic acid
CID 87150790
4-propyl-3-undecylphthalic acid
CID 69473575
3,4-dioctylphthalic acid;2-methylpropan-2-ol
CID 175089754
4-ethyl-3-pentadecylphthalic acid
CID 69473605
3-propan-2-yl-4-tetradecylphthalic acid
CID 69477838
3-butan-2-yl-4-tridecylphthalic acid
CID 69471715
3-butan-2-yl-4-octylphthalic acid
CID 69473429
3-butan-2-yl-4-nonylphthalic acid
CID 69471256
3,4-dioctylphthalic acid;furan
CID 174919574
4-heptadecyl-3-methylphthalic acid
CID 69470655

Frequently Asked Questions

What is the IUPAC name of 4-decyl-3-(2-methylpropyl)phthalic acid?
The IUPAC name of 4-decyl-3-(2-methylpropyl)phthalic acid (CID 69472278) is 4-decyl-3-(2-methylpropyl)phthalic acid.
What is the SMILES notation for 4-decyl-3-(2-methylpropyl)phthalic acid?
The canonical SMILES for 4-decyl-3-(2-methylpropyl)phthalic acid is CCCCCCCCCCc1ccc(C(=O)O)c(C(=O)O)c1CC(C)C.
What is the InChIKey of 4-decyl-3-(2-methylpropyl)phthalic acid?
The InChIKey is TVSXRQIPIXWERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O4/c1-4-5-6-7-8-9-10-11-12-17-13-14-18(21(23)24)20(22(25)26)19(17)15-16(2)3/h13-14,16H,4-12,15H2,1-3H3,(H,23,24)(H,25,26).
What are the key properties of 4-decyl-3-(2-methylpropyl)phthalic acid?
4-decyl-3-(2-methylpropyl)phthalic acid has a molecular weight of 362.51 g/mol, XLogP of 5.96, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-decyl-3-(2-methylpropyl)phthalic acid is sourced from PubChem (CID 69472278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).