5-butan-2-yl-3,4-dioctylphthalic acid

C28H46O4 — CID 87849083

IUPAC5-butan-2-yl-3,4-dioctylphthalic acid
SMILESCCCCCCCCc1c(C(C)CC)cc(C(=O)O)c(C(=O)O)c1CCCCCCCC
InChIInChI=1S/C28H46O4/c1-5-8-10-12-14-16-18-22-23(19-17-15-13-11-9-6-2)26(28(31)32)25(27(29)30)20-24(22)21(4)7-3/h20-21H,5-19H2,1-4H3,(H,29,30)(H,31,32)
InChIKeyZNNSBBVONCJJKR-UHFFFAOYSA-N
MW446.67 g/mol
LogP8.40
Rot. Bonds18

About 5-butan-2-yl-3,4-dioctylphthalic acid

5-butan-2-yl-3,4-dioctylphthalic acid (PubChem CID 87849083) has the molecular formula C28H46O4 and a molecular weight of 446.67 g/mol. Its IUPAC name is 5-butan-2-yl-3,4-dioctylphthalic acid.

Molecular Properties

Compound Name5-butan-2-yl-3,4-dioctylphthalic acid
PubChem CID87849083
Molecular FormulaC28H46O4
Molecular Weight446.67 g/mol
Exact Mass446.34
IUPAC Name5-butan-2-yl-3,4-dioctylphthalic acid
SMILESCCCCCCCCc1c(C(C)CC)cc(C(=O)O)c(C(=O)O)c1CCCCCCCC
InChIInChI=1S/C28H46O4/c1-5-8-10-12-14-16-18-22-23(19-17-15-13-11-9-6-2)26(28(31)32)25(27(29)30)20-24(22)21(4)7-3/h20-21H,5-19H2,1-4H3,(H,29,30)(H,31,32)
InChIKeyZNNSBBVONCJJKR-UHFFFAOYSA-N
XLogP8.40
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.67
LogP ≤ 58.40
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

4-butan-2-yl-3-heptylphthalic acid
CID 69471939
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-heptadecyl-4-methylphthalic acid
CID 69470656
4-ethyl-3-pentadecylphthalic acid
CID 69473605
3-nonyl-4-octylphthalic acid
CID 54095595
2,3-di(icosyl)terephthalic acid
CID 89482295
2,3-dihexadecylterephthalic acid
CID 70135464
2-nonyl-3-pentylterephthalic acid
CID 122470238
bis(3,4-dibutylphthalic acid);3,4-di(nonyl)phthalic acid
CID 87150790
4-propyl-3-undecylphthalic acid
CID 69473575

Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-3,4-dioctylphthalic acid?
The IUPAC name of 5-butan-2-yl-3,4-dioctylphthalic acid (CID 87849083) is 5-butan-2-yl-3,4-dioctylphthalic acid.
What is the SMILES notation for 5-butan-2-yl-3,4-dioctylphthalic acid?
The canonical SMILES for 5-butan-2-yl-3,4-dioctylphthalic acid is CCCCCCCCc1c(C(C)CC)cc(C(=O)O)c(C(=O)O)c1CCCCCCCC.
What is the InChIKey of 5-butan-2-yl-3,4-dioctylphthalic acid?
The InChIKey is ZNNSBBVONCJJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O4/c1-5-8-10-12-14-16-18-22-23(19-17-15-13-11-9-6-2)26(28(31)32)25(27(29)30)20-24(22)21(4)7-3/h20-21H,5-19H2,1-4H3,(H,29,30)(H,31,32).
What are the key properties of 5-butan-2-yl-3,4-dioctylphthalic acid?
5-butan-2-yl-3,4-dioctylphthalic acid has a molecular weight of 446.67 g/mol, XLogP of 8.40, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-3,4-dioctylphthalic acid is sourced from PubChem (CID 87849083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).