3-ethoxy-5-pentan-3-yloxybenzoic acid

C14H20O4 — CID 21062026

IUPAC3-ethoxy-5-pentan-3-yloxybenzoic acid
SMILESCCOc1cc(OC(CC)CC)cc(C(=O)O)c1
InChIInChI=1S/C14H20O4/c1-4-11(5-2)18-13-8-10(14(15)16)7-12(9-13)17-6-3/h7-9,11H,4-6H2,1-3H3,(H,15,16)
InChIKeyFSZKBCQFDJYUPG-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.35
Rot. Bonds7

About 3-ethoxy-5-pentan-3-yloxybenzoic acid

3-ethoxy-5-pentan-3-yloxybenzoic acid (PubChem CID 21062026) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 3-ethoxy-5-pentan-3-yloxybenzoic acid.

Molecular Properties

Compound Name3-ethoxy-5-pentan-3-yloxybenzoic acid
PubChem CID21062026
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name3-ethoxy-5-pentan-3-yloxybenzoic acid
SMILESCCOc1cc(OC(CC)CC)cc(C(=O)O)c1
InChIInChI=1S/C14H20O4/c1-4-11(5-2)18-13-8-10(14(15)16)7-12(9-13)17-6-3/h7-9,11H,4-6H2,1-3H3,(H,15,16)
InChIKeyFSZKBCQFDJYUPG-UHFFFAOYSA-N
XLogP3.35
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methoxy-5-pentan-3-yloxybenzoic acid
CID 21061969
4-ethoxy-3,5-dihydroxybenzoic acid
CID 55283148
ethyl 3-methylsulfonyloxy-5-pentan-3-yloxybenzoate
CID 167433216
1-[3-ethoxy-5-(trifluoromethoxy)phenyl]ethanone
CID 164895664
1-[3-(difluoromethyl)-5-ethoxyphenyl]propan-1-one
CID 118813186
3-[(2R)-butan-2-yl]oxy-5-(4-fluorophenoxy)benzoic acid
CID 66969772
3-butoxy-5-(4-methylhexoxy)benzoic acid
CID 145448613
1,3-di(pentan-3-yloxy)benzene
CID 91386050
3-(1-methoxypropoxy)-5-[(2-methylphenyl)methoxy]benzoic acid
CID 66921158
5-(2-hydroxypropoxy)benzene-1,3-dicarboxylic acid
CID 139699920
ethyl 3-ethoxy-5-propanoylbenzoate
CID 134642064
2-methylpropyl 3,5-diethoxybenzoate
CID 139818503

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-5-pentan-3-yloxybenzoic acid?
The IUPAC name of 3-ethoxy-5-pentan-3-yloxybenzoic acid (CID 21062026) is 3-ethoxy-5-pentan-3-yloxybenzoic acid.
What is the SMILES notation for 3-ethoxy-5-pentan-3-yloxybenzoic acid?
The canonical SMILES for 3-ethoxy-5-pentan-3-yloxybenzoic acid is CCOc1cc(OC(CC)CC)cc(C(=O)O)c1.
What is the InChIKey of 3-ethoxy-5-pentan-3-yloxybenzoic acid?
The InChIKey is FSZKBCQFDJYUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-4-11(5-2)18-13-8-10(14(15)16)7-12(9-13)17-6-3/h7-9,11H,4-6H2,1-3H3,(H,15,16).
What are the key properties of 3-ethoxy-5-pentan-3-yloxybenzoic acid?
3-ethoxy-5-pentan-3-yloxybenzoic acid has a molecular weight of 252.31 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-5-pentan-3-yloxybenzoic acid is sourced from PubChem (CID 21062026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).