3-(9,10-dihydroanthracen-9-yl)-4-hexan-3-yloxy-4-oxobutanoic acid

C24H28O4 — CID 68612475

IUPAC3-(9,10-dihydroanthracen-9-yl)-4-hexan-3-yloxy-4-oxobutanoic acid
SMILESCCCC(CC)OC(=O)C(CC(=O)O)C1c2ccccc2Cc2ccccc21
InChIInChI=1S/C24H28O4/c1-3-9-18(4-2)28-24(27)21(15-22(25)26)23-19-12-7-5-10-16(19)14-17-11-6-8-13-20(17)23/h5-8,10-13,18,21,23H,3-4,9,14-15H2,1-2H3,(H,25,26)
InChIKeyXGZYWXANTHEUTL-UHFFFAOYSA-N
MW380.48 g/mol
LogP4.94
Rot. Bonds8

About 3-(9,10-dihydroanthracen-9-yl)-4-hexan-3-yloxy-4-oxobutanoic acid

3-(9,10-dihydroanthracen-9-yl)-4-hexan-3-yloxy-4-oxobutanoic acid (PubChem CID 68612475) has the molecular formula C24H28O4 and a molecular weight of 380.48 g/mol. Its IUPAC name is 3-(9,10-dihydroanthracen-9-yl)-4-hexan-3-yloxy-4-oxobutanoic acid.

Molecular Properties

Compound Name3-(9,10-dihydroanthracen-9-yl)-4-hexan-3-yloxy-4-oxobutanoic acid
PubChem CID68612475
Molecular FormulaC24H28O4
Molecular Weight380.48 g/mol
Exact Mass380.20
IUPAC Name3-(9,10-dihydroanthracen-9-yl)-4-hexan-3-yloxy-4-oxobutanoic acid
SMILESCCCC(CC)OC(=O)C(CC(=O)O)C1c2ccccc2Cc2ccccc21
InChIInChI=1S/C24H28O4/c1-3-9-18(4-2)28-24(27)21(15-22(25)26)23-19-12-7-5-10-16(19)14-17-11-6-8-13-20(17)23/h5-8,10-13,18,21,23H,3-4,9,14-15H2,1-2H3,(H,25,26)
InChIKeyXGZYWXANTHEUTL-UHFFFAOYSA-N
XLogP4.94
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(9,10-dihydroanthracen-9-yl)-4-hexan-3-yloxy-4-oxobutanoic acid with MolForge

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Related Compounds

5-(3-carboxy-1-hexan-3-yloxy-1-oxopropan-2-yl)-3-ethylcyclohex-3-ene-1,2-dicarboxylic acid
CID 70356761
ethyl 2-amino-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)acetate;hydrochloride
CID 19385933
9,10-dihydroanthracen-9-yl 2-methylbutanoate
CID 58031105
ethyl (2S)-2-(2-methylidene-1,3-dihydroinden-1-yl)propanoate
CID 170021750
3-[3-(2-hydroxyphenyl)oxiran-2-yl]oxypentanoic acid
CID 139390317
4-hexan-3-yloxy-4-oxobutanoic acid
CID 87375600
(3S)-3-phenylmethoxypentanoic acid
CID 57355663
octan-3-yl 3-amino-2-phenylpropanoate;dihydrochloride
CID 175184426
[(3S)-hexan-3-yl] (2S)-2-methoxy-2-naphthalen-1-ylacetate
CID 102533735
1-phenylhexan-3-yl hydrogen carbonate
CID 67178978
butyl 2-(9,10-dihydroanthracen-9-yl)acetate
CID 162412897
3-(phenylmethoxymethyl)hexanoic acid
CID 174921830

Frequently Asked Questions

What is the IUPAC name of 3-(9,10-dihydroanthracen-9-yl)-4-hexan-3-yloxy-4-oxobutanoic acid?
The IUPAC name of 3-(9,10-dihydroanthracen-9-yl)-4-hexan-3-yloxy-4-oxobutanoic acid (CID 68612475) is 3-(9,10-dihydroanthracen-9-yl)-4-hexan-3-yloxy-4-oxobutanoic acid.
What is the SMILES notation for 3-(9,10-dihydroanthracen-9-yl)-4-hexan-3-yloxy-4-oxobutanoic acid?
The canonical SMILES for 3-(9,10-dihydroanthracen-9-yl)-4-hexan-3-yloxy-4-oxobutanoic acid is CCCC(CC)OC(=O)C(CC(=O)O)C1c2ccccc2Cc2ccccc21.
What is the InChIKey of 3-(9,10-dihydroanthracen-9-yl)-4-hexan-3-yloxy-4-oxobutanoic acid?
The InChIKey is XGZYWXANTHEUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O4/c1-3-9-18(4-2)28-24(27)21(15-22(25)26)23-19-12-7-5-10-16(19)14-17-11-6-8-13-20(17)23/h5-8,10-13,18,21,23H,3-4,9,14-15H2,1-2H3,(H,25,26).
What are the key properties of 3-(9,10-dihydroanthracen-9-yl)-4-hexan-3-yloxy-4-oxobutanoic acid?
3-(9,10-dihydroanthracen-9-yl)-4-hexan-3-yloxy-4-oxobutanoic acid has a molecular weight of 380.48 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9,10-dihydroanthracen-9-yl)-4-hexan-3-yloxy-4-oxobutanoic acid is sourced from PubChem (CID 68612475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).