3-hydroxypropyl 2,4-dimethoxybenzoate

C12H16O5 — CID 116863011

IUPAC3-hydroxypropyl 2,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OCCCO)c(OC)c1
InChIInChI=1S/C12H16O5/c1-15-9-4-5-10(11(8-9)16-2)12(14)17-7-3-6-13/h4-5,8,13H,3,6-7H2,1-2H3
InChIKeyHNWSFHAFAYFCFM-UHFFFAOYSA-N
MW240.25 g/mol
LogP1.24
Rot. Bonds6

About 3-hydroxypropyl 2,4-dimethoxybenzoate

3-hydroxypropyl 2,4-dimethoxybenzoate (PubChem CID 116863011) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is 3-hydroxypropyl 2,4-dimethoxybenzoate.

Molecular Properties

Compound Name3-hydroxypropyl 2,4-dimethoxybenzoate
PubChem CID116863011
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name3-hydroxypropyl 2,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OCCCO)c(OC)c1
InChIInChI=1S/C12H16O5/c1-15-9-4-5-10(11(8-9)16-2)12(14)17-7-3-6-13/h4-5,8,13H,3,6-7H2,1-2H3
InChIKeyHNWSFHAFAYFCFM-UHFFFAOYSA-N
XLogP1.24
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxyethyl 2,5-dimethoxybenzoate
CID 116862870
4-(1,3-dioxoisoindol-2-yl)butyl 2,4-dimethoxybenzoate
CID 16523429
2-piperidin-1-ylethyl 2,4-dimethoxybenzoate
CID 838965
N-(3-hydroxypropyl)-2,4-dimethoxybenzamide
CID 43390013
(2,4-dimethoxybenzoyl)oxycarbonyl 2,4-dimethoxybenzoate
CID 171476388
3-hydroxypropyl 2,5-difluoro-4-methoxybenzoate
CID 116863079
[2-(2-methoxyethylamino)-2-oxoethyl] 2,4-dimethoxybenzoate
CID 2504659
[2-(methylcarbamoylamino)-2-oxoethyl] 2,4-dimethoxybenzoate
CID 2504725
2,4-dimethoxybenzoic acid
CID 7052
2,4-dimethoxybenzoic acid
CID 67450326
3-amino-1-(2,4-dimethoxyphenyl)propan-1-one
CID 93183350
tert-butyl 2,4-dimethoxybenzoate
CID 63897355

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl 2,4-dimethoxybenzoate?
The IUPAC name of 3-hydroxypropyl 2,4-dimethoxybenzoate (CID 116863011) is 3-hydroxypropyl 2,4-dimethoxybenzoate.
What is the SMILES notation for 3-hydroxypropyl 2,4-dimethoxybenzoate?
The canonical SMILES for 3-hydroxypropyl 2,4-dimethoxybenzoate is COc1ccc(C(=O)OCCCO)c(OC)c1.
What is the InChIKey of 3-hydroxypropyl 2,4-dimethoxybenzoate?
The InChIKey is HNWSFHAFAYFCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5/c1-15-9-4-5-10(11(8-9)16-2)12(14)17-7-3-6-13/h4-5,8,13H,3,6-7H2,1-2H3.
What are the key properties of 3-hydroxypropyl 2,4-dimethoxybenzoate?
3-hydroxypropyl 2,4-dimethoxybenzoate has a molecular weight of 240.25 g/mol, XLogP of 1.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl 2,4-dimethoxybenzoate is sourced from PubChem (CID 116863011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).