2-octadecoxyterephthalic acid

C26H42O5 — CID 142668937

IUPAC2-octadecoxyterephthalic acid
SMILESCCCCCCCCCCCCCCCCCCOc1cc(C(=O)O)ccc1C(=O)O
InChIInChI=1S/C26H42O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-31-24-21-22(25(27)28)18-19-23(24)26(29)30/h18-19,21H,2-17,20H2,1H3,(H,27,28)(H,29,30)
InChIKeyNGIZFZGVLXYQQH-UHFFFAOYSA-N
MW434.62 g/mol
LogP7.72
Rot. Bonds20

About 2-octadecoxyterephthalic acid

2-octadecoxyterephthalic acid (PubChem CID 142668937) has the molecular formula C26H42O5 and a molecular weight of 434.62 g/mol. Its IUPAC name is 2-octadecoxyterephthalic acid.

Molecular Properties

Compound Name2-octadecoxyterephthalic acid
PubChem CID142668937
Molecular FormulaC26H42O5
Molecular Weight434.62 g/mol
Exact Mass434.30
IUPAC Name2-octadecoxyterephthalic acid
SMILESCCCCCCCCCCCCCCCCCCOc1cc(C(=O)O)ccc1C(=O)O
InChIInChI=1S/C26H42O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-31-24-21-22(25(27)28)18-19-23(24)26(29)30/h18-19,21H,2-17,20H2,1H3,(H,27,28)(H,29,30)
InChIKeyNGIZFZGVLXYQQH-UHFFFAOYSA-N
XLogP7.72
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.62
LogP ≤ 57.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-pentoxyterephthalic acid
CID 86182031
4-decoxy-2-hexoxybenzoic acid
CID 141156533
4,6-di(undecoxy)benzene-1,3-dicarboxylic acid
CID 101148089
2-hexadecoxy-4-hydroxybenzoic acid
CID 102239307
3,4-di(tridecoxy)benzoic acid
CID 66940296
4-amino-2-nonoxybenzoic acid
CID 106954713
4-benzoyl-3-butoxybenzoic acid
CID 21440121
2,5-dipentoxyterephthalic acid;dihydrochloride
CID 70289838
2-butoxy-4-hydroxybenzoic acid
CID 70316659
4-hexoxy-3-iodobenzoic acid
CID 44828901
2,5-didodecoxybenzoic acid
CID 168826367
2-nonoxybenzoic acid;zinc
CID 70396181

Frequently Asked Questions

What is the IUPAC name of 2-octadecoxyterephthalic acid?
The IUPAC name of 2-octadecoxyterephthalic acid (CID 142668937) is 2-octadecoxyterephthalic acid.
What is the SMILES notation for 2-octadecoxyterephthalic acid?
The canonical SMILES for 2-octadecoxyterephthalic acid is CCCCCCCCCCCCCCCCCCOc1cc(C(=O)O)ccc1C(=O)O.
What is the InChIKey of 2-octadecoxyterephthalic acid?
The InChIKey is NGIZFZGVLXYQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-31-24-21-22(25(27)28)18-19-23(24)26(29)30/h18-19,21H,2-17,20H2,1H3,(H,27,28)(H,29,30).
What are the key properties of 2-octadecoxyterephthalic acid?
2-octadecoxyterephthalic acid has a molecular weight of 434.62 g/mol, XLogP of 7.72, 20 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octadecoxyterephthalic acid is sourced from PubChem (CID 142668937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).