4-decoxy-2-hexoxybenzoic acid

C23H38O4 — CID 141156533

IUPAC4-decoxy-2-hexoxybenzoic acid
SMILESCCCCCCCCCCOc1ccc(C(=O)O)c(OCCCCCC)c1
InChIInChI=1S/C23H38O4/c1-3-5-7-9-10-11-12-14-17-26-20-15-16-21(23(24)25)22(19-20)27-18-13-8-6-4-2/h15-16,19H,3-14,17-18H2,1-2H3,(H,24,25)
InChIKeyKRDHRLFPRUXHTJ-UHFFFAOYSA-N
MW378.55 g/mol
LogP6.86
Rot. Bonds17

About 4-decoxy-2-hexoxybenzoic acid

4-decoxy-2-hexoxybenzoic acid (PubChem CID 141156533) has the molecular formula C23H38O4 and a molecular weight of 378.55 g/mol. Its IUPAC name is 4-decoxy-2-hexoxybenzoic acid.

Molecular Properties

Compound Name4-decoxy-2-hexoxybenzoic acid
PubChem CID141156533
Molecular FormulaC23H38O4
Molecular Weight378.55 g/mol
Exact Mass378.28
IUPAC Name4-decoxy-2-hexoxybenzoic acid
SMILESCCCCCCCCCCOc1ccc(C(=O)O)c(OCCCCCC)c1
InChIInChI=1S/C23H38O4/c1-3-5-7-9-10-11-12-14-17-26-20-15-16-21(23(24)25)22(19-20)27-18-13-8-6-4-2/h15-16,19H,3-14,17-18H2,1-2H3,(H,24,25)
InChIKeyKRDHRLFPRUXHTJ-UHFFFAOYSA-N
XLogP6.86
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.55
LogP ≤ 56.86
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

2-but-3-enoxy-4-octoxybenzoic acid
CID 19426217
2,5-didodecoxybenzoic acid
CID 168826367
2-octadecoxyterephthalic acid
CID 142668937
2-pentoxyterephthalic acid
CID 86182031
4,6-di(undecoxy)benzene-1,3-dicarboxylic acid
CID 101148089
2-hexadecoxy-4-hydroxybenzoic acid
CID 102239307
4-decoxy-2-isocyanatooxybenzoic acid
CID 174445974
2-isocyanatooxy-4-octoxybenzoic acid
CID 87509344
2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]-4-octoxybenzoic acid
CID 121440206
4-amino-2-nonoxybenzoic acid
CID 106954713
ethyl 4-decoxy-2-hexoxybenzoate
CID 141156518
5-hexadecoxy-2-hydroxybenzoic acid
CID 21495003

Frequently Asked Questions

What is the IUPAC name of 4-decoxy-2-hexoxybenzoic acid?
The IUPAC name of 4-decoxy-2-hexoxybenzoic acid (CID 141156533) is 4-decoxy-2-hexoxybenzoic acid.
What is the SMILES notation for 4-decoxy-2-hexoxybenzoic acid?
The canonical SMILES for 4-decoxy-2-hexoxybenzoic acid is CCCCCCCCCCOc1ccc(C(=O)O)c(OCCCCCC)c1.
What is the InChIKey of 4-decoxy-2-hexoxybenzoic acid?
The InChIKey is KRDHRLFPRUXHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O4/c1-3-5-7-9-10-11-12-14-17-26-20-15-16-21(23(24)25)22(19-20)27-18-13-8-6-4-2/h15-16,19H,3-14,17-18H2,1-2H3,(H,24,25).
What are the key properties of 4-decoxy-2-hexoxybenzoic acid?
4-decoxy-2-hexoxybenzoic acid has a molecular weight of 378.55 g/mol, XLogP of 6.86, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-decoxy-2-hexoxybenzoic acid is sourced from PubChem (CID 141156533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).