3-(6-ethyloctyl)phthalic acid

C18H26O4 — CID 175548191

IUPAC3-(6-ethyloctyl)phthalic acid
SMILESCCC(CC)CCCCCc1cccc(C(=O)O)c1C(=O)O
InChIInChI=1S/C18H26O4/c1-3-13(4-2)9-6-5-7-10-14-11-8-12-15(17(19)20)16(14)18(21)22/h8,11-13H,3-7,9-10H2,1-2H3,(H,19,20)(H,21,22)
InChIKeySUTHNZFACKPJBB-UHFFFAOYSA-N
MW306.40 g/mol
LogP4.62
Rot. Bonds10

About 3-(6-ethyloctyl)phthalic acid

3-(6-ethyloctyl)phthalic acid (PubChem CID 175548191) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is 3-(6-ethyloctyl)phthalic acid.

Molecular Properties

Compound Name3-(6-ethyloctyl)phthalic acid
PubChem CID175548191
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name3-(6-ethyloctyl)phthalic acid
SMILESCCC(CC)CCCCCc1cccc(C(=O)O)c1C(=O)O
InChIInChI=1S/C18H26O4/c1-3-13(4-2)9-6-5-7-10-14-11-8-12-15(17(19)20)16(14)18(21)22/h8,11-13H,3-7,9-10H2,1-2H3,(H,19,20)(H,21,22)
InChIKeySUTHNZFACKPJBB-UHFFFAOYSA-N
XLogP4.62
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 54.62
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-(11-methyldodecyl)phthalic acid
CID 69475876
3-tetradecylphthalic acid
CID 22912670
3-dodecylphthalic acid
CID 19855185
3-butylphthalic acid;hydrate
CID 174841186
2-(7-methyloctoxycarbonyl)benzoic acid;3-(7-methyloctyl)phthalic acid
CID 175853435
3-(3-hydroxybutyl)phthalic acid
CID 172943535
2-carbamoyl-6-octadecylbenzoic acid
CID 69046892
2-(16-methylheptadecyl)-6-propan-2-yloxycarbonylbenzoic acid
CID 159122712
2-(10-methylundecyl)-6-propoxycarbonylbenzoic acid
CID 160726313
2-octyl-6-propan-2-yloxycarbonylbenzoic acid
CID 160654067
2-(6-methylheptyl)benzoic acid
CID 23133407
3-(3-ethylheptyl)-2-hydroxybenzoic acid
CID 70566395

Frequently Asked Questions

What is the IUPAC name of 3-(6-ethyloctyl)phthalic acid?
The IUPAC name of 3-(6-ethyloctyl)phthalic acid (CID 175548191) is 3-(6-ethyloctyl)phthalic acid.
What is the SMILES notation for 3-(6-ethyloctyl)phthalic acid?
The canonical SMILES for 3-(6-ethyloctyl)phthalic acid is CCC(CC)CCCCCc1cccc(C(=O)O)c1C(=O)O.
What is the InChIKey of 3-(6-ethyloctyl)phthalic acid?
The InChIKey is SUTHNZFACKPJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-3-13(4-2)9-6-5-7-10-14-11-8-12-15(17(19)20)16(14)18(21)22/h8,11-13H,3-7,9-10H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 3-(6-ethyloctyl)phthalic acid?
3-(6-ethyloctyl)phthalic acid has a molecular weight of 306.40 g/mol, XLogP of 4.62, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-ethyloctyl)phthalic acid is sourced from PubChem (CID 175548191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).