4-butan-2-yl-3-heptylphthalic acid

C19H28O4 — CID 69471939

IUPAC4-butan-2-yl-3-heptylphthalic acid
SMILESCCCCCCCc1c(C(C)CC)ccc(C(=O)O)c1C(=O)O
InChIInChI=1S/C19H28O4/c1-4-6-7-8-9-10-15-14(13(3)5-2)11-12-16(18(20)21)17(15)19(22)23/h11-13H,4-10H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyYGKBYVDVCIYADE-UHFFFAOYSA-N
MW320.43 g/mol
LogP5.11
Rot. Bonds10

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

4-butan-2-yl-3-heptylphthalic acid (PubChem CID 69471939) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is 4-butan-2-yl-3-heptylphthalic acid.

Molecular Properties

Compound Name4-butan-2-yl-3-heptylphthalic acid
PubChem CID69471939
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name4-butan-2-yl-3-heptylphthalic acid
SMILESCCCCCCCc1c(C(C)CC)ccc(C(=O)O)c1C(=O)O
InChIInChI=1S/C19H28O4/c1-4-6-7-8-9-10-15-14(13(3)5-2)11-12-16(18(20)21)17(15)19(22)23/h11-13H,4-10H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyYGKBYVDVCIYADE-UHFFFAOYSA-N
XLogP5.11
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.43
LogP ≤ 55.11
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

5-butan-2-yl-3,4-dioctylphthalic acid
CID 87849083
3-heptadecyl-4-methylphthalic acid
CID 69470656
3-butan-2-yl-4-tridecylphthalic acid
CID 69471715
3-butan-2-yl-4-nonylphthalic acid
CID 69471256
3-butan-2-yl-4-octylphthalic acid
CID 69473429
4-ethyl-3-pentadecylphthalic acid
CID 69473605
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
4-decyl-3-(2-methylpropyl)phthalic acid
CID 69472278
3-(2-methylpropyl)-4-undecylphthalic acid
CID 69470722
2,3-di(icosyl)terephthalic acid
CID 89482295

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-3-heptylphthalic acid?
The IUPAC name of 4-butan-2-yl-3-heptylphthalic acid (CID 69471939) is 4-butan-2-yl-3-heptylphthalic acid.
What is the SMILES notation for 4-butan-2-yl-3-heptylphthalic acid?
The canonical SMILES for 4-butan-2-yl-3-heptylphthalic acid is CCCCCCCc1c(C(C)CC)ccc(C(=O)O)c1C(=O)O.
What is the InChIKey of 4-butan-2-yl-3-heptylphthalic acid?
The InChIKey is YGKBYVDVCIYADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4/c1-4-6-7-8-9-10-15-14(13(3)5-2)11-12-16(18(20)21)17(15)19(22)23/h11-13H,4-10H2,1-3H3,(H,20,21)(H,22,23).
What are the key properties of 4-butan-2-yl-3-heptylphthalic acid?
4-butan-2-yl-3-heptylphthalic acid has a molecular weight of 320.43 g/mol, XLogP of 5.11, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-3-heptylphthalic acid is sourced from PubChem (CID 69471939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).