1-butylxanthene-1-carboxylic acid

C18H18O3 — CID 67743111

IUPAC1-butylxanthene-1-carboxylic acid
SMILESCCCCC1(C(=O)O)C=CC=C2Oc3ccccc3C=C21
InChIInChI=1S/C18H18O3/c1-2-3-10-18(17(19)20)11-6-9-16-14(18)12-13-7-4-5-8-15(13)21-16/h4-9,11-12H,2-3,10H2,1H3,(H,19,20)
InChIKeyNPHACBFXCTTYHK-UHFFFAOYSA-N
MW282.34 g/mol
LogP4.18
Rot. Bonds4

About 1-butylxanthene-1-carboxylic acid

1-butylxanthene-1-carboxylic acid (PubChem CID 67743111) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 1-butylxanthene-1-carboxylic acid.

Molecular Properties

Compound Name1-butylxanthene-1-carboxylic acid
PubChem CID67743111
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name1-butylxanthene-1-carboxylic acid
SMILESCCCCC1(C(=O)O)C=CC=C2Oc3ccccc3C=C21
InChIInChI=1S/C18H18O3/c1-2-3-10-18(17(19)20)11-6-9-16-14(18)12-13-7-4-5-8-15(13)21-16/h4-9,11-12H,2-3,10H2,1H3,(H,19,20)
InChIKeyNPHACBFXCTTYHK-UHFFFAOYSA-N
XLogP4.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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3-octyl-2,4-dihydrochromene-3-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 1-butylxanthene-1-carboxylic acid?
The IUPAC name of 1-butylxanthene-1-carboxylic acid (CID 67743111) is 1-butylxanthene-1-carboxylic acid.
What is the SMILES notation for 1-butylxanthene-1-carboxylic acid?
The canonical SMILES for 1-butylxanthene-1-carboxylic acid is CCCCC1(C(=O)O)C=CC=C2Oc3ccccc3C=C21.
What is the InChIKey of 1-butylxanthene-1-carboxylic acid?
The InChIKey is NPHACBFXCTTYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3/c1-2-3-10-18(17(19)20)11-6-9-16-14(18)12-13-7-4-5-8-15(13)21-16/h4-9,11-12H,2-3,10H2,1H3,(H,19,20).
What are the key properties of 1-butylxanthene-1-carboxylic acid?
1-butylxanthene-1-carboxylic acid has a molecular weight of 282.34 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylxanthene-1-carboxylic acid is sourced from PubChem (CID 67743111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).