2-dodecyl-9H-xanthene-1-carboxylic acid

C26H34O3 — CID 53428154

IUPAC2-dodecyl-9H-xanthene-1-carboxylic acid
SMILESCCCCCCCCCCCCc1ccc2c(c1C(=O)O)Cc1ccccc1O2
InChIInChI=1S/C26H34O3/c1-2-3-4-5-6-7-8-9-10-11-14-20-17-18-24-22(25(20)26(27)28)19-21-15-12-13-16-23(21)29-24/h12-13,15-18H,2-11,14,19H2,1H3,(H,27,28)
InChIKeyAAOSXMOSTQIKRY-UHFFFAOYSA-N
MW394.56 g/mol
LogP7.54
Rot. Bonds12

About 2-dodecyl-9H-xanthene-1-carboxylic acid

2-dodecyl-9H-xanthene-1-carboxylic acid (PubChem CID 53428154) has the molecular formula C26H34O3 and a molecular weight of 394.56 g/mol. Its IUPAC name is 2-dodecyl-9H-xanthene-1-carboxylic acid.

Molecular Properties

Compound Name2-dodecyl-9H-xanthene-1-carboxylic acid
PubChem CID53428154
Molecular FormulaC26H34O3
Molecular Weight394.56 g/mol
Exact Mass394.25
IUPAC Name2-dodecyl-9H-xanthene-1-carboxylic acid
SMILESCCCCCCCCCCCCc1ccc2c(c1C(=O)O)Cc1ccccc1O2
InChIInChI=1S/C26H34O3/c1-2-3-4-5-6-7-8-9-10-11-14-20-17-18-24-22(25(20)26(27)28)19-21-15-12-13-16-23(21)29-24/h12-13,15-18H,2-11,14,19H2,1H3,(H,27,28)
InChIKeyAAOSXMOSTQIKRY-UHFFFAOYSA-N
XLogP7.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.56
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylbutoxy)-9H-xanthene-1-carboxylic acid;molybdenum;2-pentoxy-9H-xanthene-1-carboxylic acid
CID 87721865
[di(icosyl)amino] 9H-xanthene-1-carboxylate
CID 87721871
molybdenum;2-propan-2-yloxy-9H-xanthene-1-carboxylic acid;2-propoxy-9H-xanthene-1-carboxylic acid
CID 87722162
2-pentylnaphthalene-1-carboxylic acid
CID 67806914
2-hydroxy-6-octylbenzoic acid
CID 14298684
2-dodecyl-6-hydroxybenzoic acid
CID 10244659
[2-(1-fluorooctyl)-3-tridecyl-9H-xanthen-1-yl] propanoate
CID 139938639
potassium 2-octyl-9H-thioxanthene-1-carboxylate
CID 67928450
2-(2H-tetrazol-5-yl)-9H-xanthene-1-carboxylic acid
CID 87721860
butyl 9H-xanthene-1-carboxylate;zinc
CID 66657389
3-dodecylphthalic acid
CID 19855185
3-tetradecylphthalic acid
CID 22912670

Frequently Asked Questions

What is the IUPAC name of 2-dodecyl-9H-xanthene-1-carboxylic acid?
The IUPAC name of 2-dodecyl-9H-xanthene-1-carboxylic acid (CID 53428154) is 2-dodecyl-9H-xanthene-1-carboxylic acid.
What is the SMILES notation for 2-dodecyl-9H-xanthene-1-carboxylic acid?
The canonical SMILES for 2-dodecyl-9H-xanthene-1-carboxylic acid is CCCCCCCCCCCCc1ccc2c(c1C(=O)O)Cc1ccccc1O2.
What is the InChIKey of 2-dodecyl-9H-xanthene-1-carboxylic acid?
The InChIKey is AAOSXMOSTQIKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O3/c1-2-3-4-5-6-7-8-9-10-11-14-20-17-18-24-22(25(20)26(27)28)19-21-15-12-13-16-23(21)29-24/h12-13,15-18H,2-11,14,19H2,1H3,(H,27,28).
What are the key properties of 2-dodecyl-9H-xanthene-1-carboxylic acid?
2-dodecyl-9H-xanthene-1-carboxylic acid has a molecular weight of 394.56 g/mol, XLogP of 7.54, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecyl-9H-xanthene-1-carboxylic acid is sourced from PubChem (CID 53428154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).