2-hexadecoxy-6-(4-hydroxybutoxy)benzoic acid

C27H46O5 — CID 139706110

IUPAC2-hexadecoxy-6-(4-hydroxybutoxy)benzoic acid
SMILESCCCCCCCCCCCCCCCCOc1cccc(OCCCCO)c1C(=O)O
InChIInChI=1S/C27H46O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-22-31-24-19-18-20-25(26(24)27(29)30)32-23-17-15-21-28/h18-20,28H,2-17,21-23H2,1H3,(H,29,30)
InChIKeyXJYLJEGSEZKAGQ-UHFFFAOYSA-N
MW450.66 g/mol
LogP7.40
Rot. Bonds22

About 2-hexadecoxy-6-(4-hydroxybutoxy)benzoic acid

2-hexadecoxy-6-(4-hydroxybutoxy)benzoic acid (PubChem CID 139706110) has the molecular formula C27H46O5 and a molecular weight of 450.66 g/mol. Its IUPAC name is 2-hexadecoxy-6-(4-hydroxybutoxy)benzoic acid.

Molecular Properties

Compound Name2-hexadecoxy-6-(4-hydroxybutoxy)benzoic acid
PubChem CID139706110
Molecular FormulaC27H46O5
Molecular Weight450.66 g/mol
Exact Mass450.33
IUPAC Name2-hexadecoxy-6-(4-hydroxybutoxy)benzoic acid
SMILESCCCCCCCCCCCCCCCCOc1cccc(OCCCCO)c1C(=O)O
InChIInChI=1S/C27H46O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-22-31-24-19-18-20-25(26(24)27(29)30)32-23-17-15-21-28/h18-20,28H,2-17,21-23H2,1H3,(H,29,30)
InChIKeyXJYLJEGSEZKAGQ-UHFFFAOYSA-N
XLogP7.40
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.66
LogP ≤ 57.40
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

2,6-bis(2-hydroxyethoxy)benzoic acid
CID 54256937
2-nitro-6-octadecoxybenzoic acid
CID 68844040
2-decoxy-6-phenylbenzoyl chloride
CID 54019687
2,3-dihydroxy-6-octoxybenzoic acid
CID 69498845
3-hexoxy-2-methylbenzoic acid
CID 82826739
2-hydroxy-3-triacontoxybenzoic acid
CID 70421879
2-nonoxybenzoic acid;zinc
CID 70396181
2-dodecoxybenzoic acid;nickel
CID 87443191
2-amino-3-octoxybenzoic acid
CID 113333300
2-(16-hydroxyhexadecoxy)benzoic acid
CID 139706131
calcium;2-hexadecoxybenzoic acid;hydride
CID 173426862
ethane-1,2-diol;ethanol;octoxybenzene
CID 175008384

Frequently Asked Questions

What is the IUPAC name of 2-hexadecoxy-6-(4-hydroxybutoxy)benzoic acid?
The IUPAC name of 2-hexadecoxy-6-(4-hydroxybutoxy)benzoic acid (CID 139706110) is 2-hexadecoxy-6-(4-hydroxybutoxy)benzoic acid.
What is the SMILES notation for 2-hexadecoxy-6-(4-hydroxybutoxy)benzoic acid?
The canonical SMILES for 2-hexadecoxy-6-(4-hydroxybutoxy)benzoic acid is CCCCCCCCCCCCCCCCOc1cccc(OCCCCO)c1C(=O)O.
What is the InChIKey of 2-hexadecoxy-6-(4-hydroxybutoxy)benzoic acid?
The InChIKey is XJYLJEGSEZKAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-22-31-24-19-18-20-25(26(24)27(29)30)32-23-17-15-21-28/h18-20,28H,2-17,21-23H2,1H3,(H,29,30).
What are the key properties of 2-hexadecoxy-6-(4-hydroxybutoxy)benzoic acid?
2-hexadecoxy-6-(4-hydroxybutoxy)benzoic acid has a molecular weight of 450.66 g/mol, XLogP of 7.40, 22 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexadecoxy-6-(4-hydroxybutoxy)benzoic acid is sourced from PubChem (CID 139706110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).