3-butan-2-yl-4-octylphthalic acid

C20H30O4 — CID 69473429

IUPAC3-butan-2-yl-4-octylphthalic acid
SMILESCCCCCCCCc1ccc(C(=O)O)c(C(=O)O)c1C(C)CC
InChIInChI=1S/C20H30O4/c1-4-6-7-8-9-10-11-15-12-13-16(19(21)22)18(20(23)24)17(15)14(3)5-2/h12-14H,4-11H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyDPQBBJUHAFEXNV-UHFFFAOYSA-N
MW334.46 g/mol
LogP5.50
Rot. Bonds11

About 3-butan-2-yl-4-octylphthalic acid

3-butan-2-yl-4-octylphthalic acid (PubChem CID 69473429) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is 3-butan-2-yl-4-octylphthalic acid.

Molecular Properties

Compound Name3-butan-2-yl-4-octylphthalic acid
PubChem CID69473429
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name3-butan-2-yl-4-octylphthalic acid
SMILESCCCCCCCCc1ccc(C(=O)O)c(C(=O)O)c1C(C)CC
InChIInChI=1S/C20H30O4/c1-4-6-7-8-9-10-11-15-12-13-16(19(21)22)18(20(23)24)17(15)14(3)5-2/h12-14H,4-11H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyDPQBBJUHAFEXNV-UHFFFAOYSA-N
XLogP5.50
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.46
LogP ≤ 55.50
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-butan-2-yl-4-tridecylphthalic acid
CID 69471715
3-butan-2-yl-4-nonylphthalic acid
CID 69471256
3-propan-2-yl-4-tetradecylphthalic acid
CID 69477838
4-heptadecyl-3-methylphthalic acid
CID 69470655
3-nonyl-4-octylphthalic acid
CID 54095595
3-(2-methylpropyl)-4-undecylphthalic acid
CID 69470722
4-butan-2-yl-3-heptylphthalic acid
CID 69471939
4-decyl-3-(2-methylpropyl)phthalic acid
CID 69472278
bis(3,4-dibutylphthalic acid);3,4-di(nonyl)phthalic acid
CID 87150790
3-chloro-4-pentylphthalic acid
CID 175092843
4-ethyl-3-pentadecylphthalic acid
CID 69473605
4-propyl-3-undecylphthalic acid
CID 69473575

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-4-octylphthalic acid?
The IUPAC name of 3-butan-2-yl-4-octylphthalic acid (CID 69473429) is 3-butan-2-yl-4-octylphthalic acid.
What is the SMILES notation for 3-butan-2-yl-4-octylphthalic acid?
The canonical SMILES for 3-butan-2-yl-4-octylphthalic acid is CCCCCCCCc1ccc(C(=O)O)c(C(=O)O)c1C(C)CC.
What is the InChIKey of 3-butan-2-yl-4-octylphthalic acid?
The InChIKey is DPQBBJUHAFEXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-4-6-7-8-9-10-11-15-12-13-16(19(21)22)18(20(23)24)17(15)14(3)5-2/h12-14H,4-11H2,1-3H3,(H,21,22)(H,23,24).
What are the key properties of 3-butan-2-yl-4-octylphthalic acid?
3-butan-2-yl-4-octylphthalic acid has a molecular weight of 334.46 g/mol, XLogP of 5.50, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-4-octylphthalic acid is sourced from PubChem (CID 69473429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).