2,5-didodecoxybenzoic acid

C31H54O4 — CID 168826367

IUPAC2,5-didodecoxybenzoic acid
SMILESCCCCCCCCCCCCOc1ccc(OCCCCCCCCCCCC)c(C(=O)O)c1
InChIInChI=1S/C31H54O4/c1-3-5-7-9-11-13-15-17-19-21-25-34-28-23-24-30(29(27-28)31(32)33)35-26-22-20-18-16-14-12-10-8-6-4-2/h23-24,27H,3-22,25-26H2,1-2H3,(H,32,33)
InChIKeyIFHNVURCLADOSQ-UHFFFAOYSA-N
MW490.77 g/mol
LogP9.98
Rot. Bonds25

About 2,5-didodecoxybenzoic acid

2,5-didodecoxybenzoic acid (PubChem CID 168826367) has the molecular formula C31H54O4 and a molecular weight of 490.77 g/mol. Its IUPAC name is 2,5-didodecoxybenzoic acid.

Molecular Properties

Compound Name2,5-didodecoxybenzoic acid
PubChem CID168826367
Molecular FormulaC31H54O4
Molecular Weight490.77 g/mol
Exact Mass490.40
IUPAC Name2,5-didodecoxybenzoic acid
SMILESCCCCCCCCCCCCOc1ccc(OCCCCCCCCCCCC)c(C(=O)O)c1
InChIInChI=1S/C31H54O4/c1-3-5-7-9-11-13-15-17-19-21-25-34-28-23-24-30(29(27-28)31(32)33)35-26-22-20-18-16-14-12-10-8-6-4-2/h23-24,27H,3-22,25-26H2,1-2H3,(H,32,33)
InChIKeyIFHNVURCLADOSQ-UHFFFAOYSA-N
XLogP9.98
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.77
LogP ≤ 59.98
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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Related Compounds

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CID 141156533
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CID 54888058
2-butoxy-5-methoxybenzoic acid
CID 43213162
5-methyl-2-nonoxybenzoic acid
CID 63463067
5-hexoxy-2-hydroxybenzoic acid
CID 19036724
5-bromo-2-nonoxybenzoic acid
CID 43129492
5-hexadecoxy-2-hydroxybenzoic acid
CID 21495003
2,5-dipentoxyterephthalic acid;dihydrochloride
CID 70289838
5-fluoro-2-nonoxybenzoic acid
CID 115297915
5-hexoxy-2-methylbenzoic acid;hydrochloride
CID 129135578
5-iodo-2-pentoxybenzoic acid
CID 82996012

Frequently Asked Questions

What is the IUPAC name of 2,5-didodecoxybenzoic acid?
The IUPAC name of 2,5-didodecoxybenzoic acid (CID 168826367) is 2,5-didodecoxybenzoic acid.
What is the SMILES notation for 2,5-didodecoxybenzoic acid?
The canonical SMILES for 2,5-didodecoxybenzoic acid is CCCCCCCCCCCCOc1ccc(OCCCCCCCCCCCC)c(C(=O)O)c1.
What is the InChIKey of 2,5-didodecoxybenzoic acid?
The InChIKey is IFHNVURCLADOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54O4/c1-3-5-7-9-11-13-15-17-19-21-25-34-28-23-24-30(29(27-28)31(32)33)35-26-22-20-18-16-14-12-10-8-6-4-2/h23-24,27H,3-22,25-26H2,1-2H3,(H,32,33).
What are the key properties of 2,5-didodecoxybenzoic acid?
2,5-didodecoxybenzoic acid has a molecular weight of 490.77 g/mol, XLogP of 9.98, 25 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-didodecoxybenzoic acid is sourced from PubChem (CID 168826367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).