2-(12-ethoxy-14-oxoheptadecyl)-6-hydroxybenzoic acid

C26H42O5 — CID 177457212

IUPAC2-(12-ethoxy-14-oxoheptadecyl)-6-hydroxybenzoic acid
SMILESCCCC(=O)CC(CCCCCCCCCCCc1cccc(O)c1C(=O)O)OCC
InChIInChI=1S/C26H42O5/c1-3-15-22(27)20-23(31-4-2)18-13-11-9-7-5-6-8-10-12-16-21-17-14-19-24(28)25(21)26(29)30/h14,17,19,23,28H,3-13,15-16,18,20H2,1-2H3,(H,29,30)
InChIKeyMXFABZWFYDTFCZ-UHFFFAOYSA-N
MW434.62 g/mol
LogP6.70
Rot. Bonds19

About 2-(12-ethoxy-14-oxoheptadecyl)-6-hydroxybenzoic acid

2-(12-ethoxy-14-oxoheptadecyl)-6-hydroxybenzoic acid (PubChem CID 177457212) has the molecular formula C26H42O5 and a molecular weight of 434.62 g/mol. Its IUPAC name is 2-(12-ethoxy-14-oxoheptadecyl)-6-hydroxybenzoic acid.

Molecular Properties

Compound Name2-(12-ethoxy-14-oxoheptadecyl)-6-hydroxybenzoic acid
PubChem CID177457212
Molecular FormulaC26H42O5
Molecular Weight434.62 g/mol
Exact Mass434.30
IUPAC Name2-(12-ethoxy-14-oxoheptadecyl)-6-hydroxybenzoic acid
SMILESCCCC(=O)CC(CCCCCCCCCCCc1cccc(O)c1C(=O)O)OCC
InChIInChI=1S/C26H42O5/c1-3-15-22(27)20-23(31-4-2)18-13-11-9-7-5-6-8-10-12-16-21-17-14-19-24(28)25(21)26(29)30/h14,17,19,23,28H,3-13,15-16,18,20H2,1-2H3,(H,29,30)
InChIKeyMXFABZWFYDTFCZ-UHFFFAOYSA-N
XLogP6.70
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.62
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-6-octylbenzoic acid
CID 14298684
2-dodecyl-6-hydroxybenzoic acid
CID 10244659
2-hydroxy-6-(12-oxoheptadecyl)benzoic acid
CID 146683504
2-hydroxy-6-tridec-8-enylbenzoic acid
CID 73188302
2-hydroxy-6-(15-hydroxypentadecyl)benzoic acid
CID 177472743
2-hydroxy-6-(5-hydroxypentyl)benzoic acid
CID 127037290
2-hydroxy-6-(16-hydroxyheptadec-8-enyl)benzoic acid
CID 75048986
2-decyl-6-methoxybenzoic acid
CID 20757679
3-(6-ethyloctyl)phthalic acid
CID 175548191
3-dodecylphthalic acid
CID 19855185
3-tetradecylphthalic acid
CID 22912670
3-(11-methyldodecyl)phthalic acid
CID 69475876

Frequently Asked Questions

What is the IUPAC name of 2-(12-ethoxy-14-oxoheptadecyl)-6-hydroxybenzoic acid?
The IUPAC name of 2-(12-ethoxy-14-oxoheptadecyl)-6-hydroxybenzoic acid (CID 177457212) is 2-(12-ethoxy-14-oxoheptadecyl)-6-hydroxybenzoic acid.
What is the SMILES notation for 2-(12-ethoxy-14-oxoheptadecyl)-6-hydroxybenzoic acid?
The canonical SMILES for 2-(12-ethoxy-14-oxoheptadecyl)-6-hydroxybenzoic acid is CCCC(=O)CC(CCCCCCCCCCCc1cccc(O)c1C(=O)O)OCC.
What is the InChIKey of 2-(12-ethoxy-14-oxoheptadecyl)-6-hydroxybenzoic acid?
The InChIKey is MXFABZWFYDTFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O5/c1-3-15-22(27)20-23(31-4-2)18-13-11-9-7-5-6-8-10-12-16-21-17-14-19-24(28)25(21)26(29)30/h14,17,19,23,28H,3-13,15-16,18,20H2,1-2H3,(H,29,30).
What are the key properties of 2-(12-ethoxy-14-oxoheptadecyl)-6-hydroxybenzoic acid?
2-(12-ethoxy-14-oxoheptadecyl)-6-hydroxybenzoic acid has a molecular weight of 434.62 g/mol, XLogP of 6.70, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(12-ethoxy-14-oxoheptadecyl)-6-hydroxybenzoic acid is sourced from PubChem (CID 177457212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).