3-butoxy-5-(4-methylhexoxy)benzoic acid

C18H28O4 — CID 145448613

IUPAC3-butoxy-5-(4-methylhexoxy)benzoic acid
SMILESCCCCOc1cc(OCCCC(C)CC)cc(C(=O)O)c1
InChIInChI=1S/C18H28O4/c1-4-6-9-21-16-11-15(18(19)20)12-17(13-16)22-10-7-8-14(3)5-2/h11-14H,4-10H2,1-3H3,(H,19,20)
InChIKeyUNSMNSDEMUJSRI-UHFFFAOYSA-N
MW308.42 g/mol
LogP4.77
Rot. Bonds11

About 3-butoxy-5-(4-methylhexoxy)benzoic acid

3-butoxy-5-(4-methylhexoxy)benzoic acid (PubChem CID 145448613) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is 3-butoxy-5-(4-methylhexoxy)benzoic acid.

Molecular Properties

Compound Name3-butoxy-5-(4-methylhexoxy)benzoic acid
PubChem CID145448613
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name3-butoxy-5-(4-methylhexoxy)benzoic acid
SMILESCCCCOc1cc(OCCCC(C)CC)cc(C(=O)O)c1
InChIInChI=1S/C18H28O4/c1-4-6-9-21-16-11-15(18(19)20)12-17(13-16)22-10-7-8-14(3)5-2/h11-14H,4-10H2,1-3H3,(H,19,20)
InChIKeyUNSMNSDEMUJSRI-UHFFFAOYSA-N
XLogP4.77
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 54.77
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 3-butoxy-5-(4-methylhexoxy)benzoic acid?
The IUPAC name of 3-butoxy-5-(4-methylhexoxy)benzoic acid (CID 145448613) is 3-butoxy-5-(4-methylhexoxy)benzoic acid.
What is the SMILES notation for 3-butoxy-5-(4-methylhexoxy)benzoic acid?
The canonical SMILES for 3-butoxy-5-(4-methylhexoxy)benzoic acid is CCCCOc1cc(OCCCC(C)CC)cc(C(=O)O)c1.
What is the InChIKey of 3-butoxy-5-(4-methylhexoxy)benzoic acid?
The InChIKey is UNSMNSDEMUJSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4/c1-4-6-9-21-16-11-15(18(19)20)12-17(13-16)22-10-7-8-14(3)5-2/h11-14H,4-10H2,1-3H3,(H,19,20).
What are the key properties of 3-butoxy-5-(4-methylhexoxy)benzoic acid?
3-butoxy-5-(4-methylhexoxy)benzoic acid has a molecular weight of 308.42 g/mol, XLogP of 4.77, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-5-(4-methylhexoxy)benzoic acid is sourced from PubChem (CID 145448613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).