ethyl 3,4-bis(3-hydroxypropoxy)benzoate

C15H22O6 — CID 66647401

IUPACethyl 3,4-bis(3-hydroxypropoxy)benzoate
SMILESCCOC(=O)c1ccc(OCCCO)c(OCCCO)c1
InChIInChI=1S/C15H22O6/c1-2-19-15(18)12-5-6-13(20-9-3-7-16)14(11-12)21-10-4-8-17/h5-6,11,16-17H,2-4,7-10H2,1H3
InChIKeyVNCDYAYOFIHWFN-UHFFFAOYSA-N
MW298.34 g/mol
LogP1.39
Rot. Bonds10

About ethyl 3,4-bis(3-hydroxypropoxy)benzoate

ethyl 3,4-bis(3-hydroxypropoxy)benzoate (PubChem CID 66647401) has the molecular formula C15H22O6 and a molecular weight of 298.34 g/mol. Its IUPAC name is ethyl 3,4-bis(3-hydroxypropoxy)benzoate.

Molecular Properties

Compound Nameethyl 3,4-bis(3-hydroxypropoxy)benzoate
PubChem CID66647401
Molecular FormulaC15H22O6
Molecular Weight298.34 g/mol
Exact Mass298.14
IUPAC Nameethyl 3,4-bis(3-hydroxypropoxy)benzoate
SMILESCCOC(=O)c1ccc(OCCCO)c(OCCCO)c1
InChIInChI=1S/C15H22O6/c1-2-19-15(18)12-5-6-13(20-9-3-7-16)14(11-12)21-10-4-8-17/h5-6,11,16-17H,2-4,7-10H2,1H3
InChIKeyVNCDYAYOFIHWFN-UHFFFAOYSA-N
XLogP1.39
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3,4-diethoxybenzoate
CID 586407
ethyl 4-(2-methoxyethoxy)-3-propoxybenzoate
CID 121423908
6-hydroxyhexyl 3-methoxy-4-pentoxybenzoate
CID 126732916
ethyl 3-amino-4-(2-ethoxyethoxy)benzoate
CID 61306324
ethyl 3-bromo-4-(2-methoxyethoxy)benzoate
CID 11839084
ethyl 3,4-bis(ethoxycarbonyloxy)benzoate
CID 166550194
[2-(methylamino)-2-oxoethyl] 3,4-dipropoxybenzoate
CID 8537066
2-(diethylamino)ethyl 4-butoxy-3-ethoxybenzoate
CID 23423702
ethyl 4-amino-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzoate
CID 115942374
2-(4-ethoxycarbonyl-2-hydroxyphenoxy)ethyl-trimethylazanium
CID 23160704
2-methylpropyl 3,4-diethoxybenzoate
CID 82186382
2-(diethylamino)ethyl 3,4-diethoxybenzoate
CID 23423700

Frequently Asked Questions

What is the IUPAC name of ethyl 3,4-bis(3-hydroxypropoxy)benzoate?
The IUPAC name of ethyl 3,4-bis(3-hydroxypropoxy)benzoate (CID 66647401) is ethyl 3,4-bis(3-hydroxypropoxy)benzoate.
What is the SMILES notation for ethyl 3,4-bis(3-hydroxypropoxy)benzoate?
The canonical SMILES for ethyl 3,4-bis(3-hydroxypropoxy)benzoate is CCOC(=O)c1ccc(OCCCO)c(OCCCO)c1.
What is the InChIKey of ethyl 3,4-bis(3-hydroxypropoxy)benzoate?
The InChIKey is VNCDYAYOFIHWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O6/c1-2-19-15(18)12-5-6-13(20-9-3-7-16)14(11-12)21-10-4-8-17/h5-6,11,16-17H,2-4,7-10H2,1H3.
What are the key properties of ethyl 3,4-bis(3-hydroxypropoxy)benzoate?
ethyl 3,4-bis(3-hydroxypropoxy)benzoate has a molecular weight of 298.34 g/mol, XLogP of 1.39, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4-bis(3-hydroxypropoxy)benzoate is sourced from PubChem (CID 66647401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).