2-butylanthracene-1-carboxylic acid

C19H18O2 — CID 14598495

IUPAC2-butylanthracene-1-carboxylic acid
SMILESCCCCc1ccc2cc3ccccc3cc2c1C(=O)O
InChIInChI=1S/C19H18O2/c1-2-3-6-13-9-10-16-11-14-7-4-5-8-15(14)12-17(16)18(13)19(20)21/h4-5,7-12H,2-3,6H2,1H3,(H,20,21)
InChIKeyDXYTWAWATFMTAM-UHFFFAOYSA-N
MW278.35 g/mol
LogP5.03
Rot. Bonds4

About 2-butylanthracene-1-carboxylic acid

2-butylanthracene-1-carboxylic acid (PubChem CID 14598495) has the molecular formula C19H18O2 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-butylanthracene-1-carboxylic acid.

Molecular Properties

Compound Name2-butylanthracene-1-carboxylic acid
PubChem CID14598495
Molecular FormulaC19H18O2
Molecular Weight278.35 g/mol
Exact Mass278.13
IUPAC Name2-butylanthracene-1-carboxylic acid
SMILESCCCCc1ccc2cc3ccccc3cc2c1C(=O)O
InChIInChI=1S/C19H18O2/c1-2-3-6-13-9-10-16-11-14-7-4-5-8-15(14)12-17(16)18(13)19(20)21/h4-5,7-12H,2-3,6H2,1H3,(H,20,21)
InChIKeyDXYTWAWATFMTAM-UHFFFAOYSA-N
XLogP5.03
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.35
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-pentylnaphthalene-1-carboxylic acid
CID 67806914
3-hexadecyl-2-hydroxynaphthalene-1-carboxylic acid
CID 21475806
azane;2,3-dihexylnaphthalene-1-carboxylic acid
CID 70170579
2-pentylnaphthalene-1-carboxamide
CID 154106171
calcium;2,3-di(nonyl)naphthalene-1-carboxylic acid;hydride
CID 174547985
anthracene-9-carboxylic acid;dibromo(butyl)silane
CID 173129114
3,4-dibutylnaphthalene-1,2-dicarboxylic acid
CID 19809825
2-(2-phenylethyl)naphthalene-1-carboxylic acid
CID 18956874
4,6-dibutylbenzene-1,3-dicarboxylic acid
CID 139637590
1-ethenyl-2-heptylanthracene
CID 173321573
dihydroxy(oxo)phosphanium;1-icosylanthracene
CID 87504793
1-ethenyl-2-hexylanthracene
CID 18927849

Frequently Asked Questions

What is the IUPAC name of 2-butylanthracene-1-carboxylic acid?
The IUPAC name of 2-butylanthracene-1-carboxylic acid (CID 14598495) is 2-butylanthracene-1-carboxylic acid.
What is the SMILES notation for 2-butylanthracene-1-carboxylic acid?
The canonical SMILES for 2-butylanthracene-1-carboxylic acid is CCCCc1ccc2cc3ccccc3cc2c1C(=O)O.
What is the InChIKey of 2-butylanthracene-1-carboxylic acid?
The InChIKey is DXYTWAWATFMTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O2/c1-2-3-6-13-9-10-16-11-14-7-4-5-8-15(14)12-17(16)18(13)19(20)21/h4-5,7-12H,2-3,6H2,1H3,(H,20,21).
What are the key properties of 2-butylanthracene-1-carboxylic acid?
2-butylanthracene-1-carboxylic acid has a molecular weight of 278.35 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylanthracene-1-carboxylic acid is sourced from PubChem (CID 14598495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).