2,4-didecoxybenzoic acid

C27H46O4 — CID 4173442

IUPAC2,4-didecoxybenzoic acid
SMILESCCCCCCCCCCOc1ccc(C(=O)O)c(OCCCCCCCCCC)c1
InChIInChI=1S/C27H46O4/c1-3-5-7-9-11-13-15-17-21-30-24-19-20-25(27(28)29)26(23-24)31-22-18-16-14-12-10-8-6-4-2/h19-20,23H,3-18,21-22H2,1-2H3,(H,28,29)
InChIKeyXUHJGGKACJUOQR-UHFFFAOYSA-N
MW434.66 g/mol
LogP8.42
Rot. Bonds21

About 2,4-didecoxybenzoic acid

2,4-didecoxybenzoic acid (PubChem CID 4173442) has the molecular formula C27H46O4 and a molecular weight of 434.66 g/mol. Its IUPAC name is 2,4-didecoxybenzoic acid.

Molecular Properties

Compound Name2,4-didecoxybenzoic acid
PubChem CID4173442
Molecular FormulaC27H46O4
Molecular Weight434.66 g/mol
Exact Mass434.34
IUPAC Name2,4-didecoxybenzoic acid
SMILESCCCCCCCCCCOc1ccc(C(=O)O)c(OCCCCCCCCCC)c1
InChIInChI=1S/C27H46O4/c1-3-5-7-9-11-13-15-17-21-30-24-19-20-25(27(28)29)26(23-24)31-22-18-16-14-12-10-8-6-4-2/h19-20,23H,3-18,21-22H2,1-2H3,(H,28,29)
InChIKeyXUHJGGKACJUOQR-UHFFFAOYSA-N
XLogP8.42
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.66
LogP ≤ 58.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-didecoxybenzoic acid?
The IUPAC name of 2,4-didecoxybenzoic acid (CID 4173442) is 2,4-didecoxybenzoic acid.
What is the SMILES notation for 2,4-didecoxybenzoic acid?
The canonical SMILES for 2,4-didecoxybenzoic acid is CCCCCCCCCCOc1ccc(C(=O)O)c(OCCCCCCCCCC)c1.
What is the InChIKey of 2,4-didecoxybenzoic acid?
The InChIKey is XUHJGGKACJUOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46O4/c1-3-5-7-9-11-13-15-17-21-30-24-19-20-25(27(28)29)26(23-24)31-22-18-16-14-12-10-8-6-4-2/h19-20,23H,3-18,21-22H2,1-2H3,(H,28,29).
What are the key properties of 2,4-didecoxybenzoic acid?
2,4-didecoxybenzoic acid has a molecular weight of 434.66 g/mol, XLogP of 8.42, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-didecoxybenzoic acid is sourced from PubChem (CID 4173442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).