3,5-diethoxy-4-(5-hydroxyheptoxy)benzoic acid

C18H28O6 — CID 134346098

IUPAC3,5-diethoxy-4-(5-hydroxyheptoxy)benzoic acid
SMILESCCOc1cc(C(=O)O)cc(OCC)c1OCCCCC(O)CC
InChIInChI=1S/C18H28O6/c1-4-14(19)9-7-8-10-24-17-15(22-5-2)11-13(18(20)21)12-16(17)23-6-3/h11-12,14,19H,4-10H2,1-3H3,(H,20,21)
InChIKeyHSAMPZSNCRPAOE-UHFFFAOYSA-N
MW340.42 g/mol
LogP3.50
Rot. Bonds12

About 3,5-diethoxy-4-(5-hydroxyheptoxy)benzoic acid

3,5-diethoxy-4-(5-hydroxyheptoxy)benzoic acid (PubChem CID 134346098) has the molecular formula C18H28O6 and a molecular weight of 340.42 g/mol. Its IUPAC name is 3,5-diethoxy-4-(5-hydroxyheptoxy)benzoic acid.

Molecular Properties

Compound Name3,5-diethoxy-4-(5-hydroxyheptoxy)benzoic acid
PubChem CID134346098
Molecular FormulaC18H28O6
Molecular Weight340.42 g/mol
Exact Mass340.19
IUPAC Name3,5-diethoxy-4-(5-hydroxyheptoxy)benzoic acid
SMILESCCOc1cc(C(=O)O)cc(OCC)c1OCCCCC(O)CC
InChIInChI=1S/C18H28O6/c1-4-14(19)9-7-8-10-24-17-15(22-5-2)11-13(18(20)21)12-16(17)23-6-3/h11-12,14,19H,4-10H2,1-3H3,(H,20,21)
InChIKeyHSAMPZSNCRPAOE-UHFFFAOYSA-N
XLogP3.50
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,4,5-tri(dotriacontoxy)benzoic acid
CID 175251089
3,5-dimethoxy-4-octadecoxybenzoic acid
CID 70585475
4-hexoxy-3,5-dimethoxybenzoic acid
CID 10265785
3-bromo-5-ethoxy-4-(2-methoxyethoxy)benzoic acid
CID 43627109
3,4,5-tris(2-methylhexoxy)benzoic acid
CID 54423516
3-ethoxy-4-(2-hydroxy-3-methoxypropoxy)benzoic acid
CID 63928186
3-[2,3-bis(3-azaniumylpropoxy)-5-carboxyphenoxy]propylazanium trichloride
CID 11797829
3,5-difluoro-4-hexoxybenzoic acid
CID 63183875
4-(2-hydroxybutoxy)-3,5-dimethylbenzoic acid
CID 60886659
3,5-bis[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]benzoic acid
CID 132542510
3-bromo-5-ethoxy-4-propan-2-yloxybenzoic acid
CID 8706851
3-ethoxy-4-(4-methoxybutoxy)benzoic acid
CID 104647711

Frequently Asked Questions

What is the IUPAC name of 3,5-diethoxy-4-(5-hydroxyheptoxy)benzoic acid?
The IUPAC name of 3,5-diethoxy-4-(5-hydroxyheptoxy)benzoic acid (CID 134346098) is 3,5-diethoxy-4-(5-hydroxyheptoxy)benzoic acid.
What is the SMILES notation for 3,5-diethoxy-4-(5-hydroxyheptoxy)benzoic acid?
The canonical SMILES for 3,5-diethoxy-4-(5-hydroxyheptoxy)benzoic acid is CCOc1cc(C(=O)O)cc(OCC)c1OCCCCC(O)CC.
What is the InChIKey of 3,5-diethoxy-4-(5-hydroxyheptoxy)benzoic acid?
The InChIKey is HSAMPZSNCRPAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O6/c1-4-14(19)9-7-8-10-24-17-15(22-5-2)11-13(18(20)21)12-16(17)23-6-3/h11-12,14,19H,4-10H2,1-3H3,(H,20,21).
What are the key properties of 3,5-diethoxy-4-(5-hydroxyheptoxy)benzoic acid?
3,5-diethoxy-4-(5-hydroxyheptoxy)benzoic acid has a molecular weight of 340.42 g/mol, XLogP of 3.50, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diethoxy-4-(5-hydroxyheptoxy)benzoic acid is sourced from PubChem (CID 134346098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).