1-hydroxypropyl 3,4,5-trihydroxy-2-propylbenzoate

C13H18O6 — CID 141306294

IUPAC1-hydroxypropyl 3,4,5-trihydroxy-2-propylbenzoate
SMILESCCCc1c(C(=O)OC(O)CC)cc(O)c(O)c1O
InChIInChI=1S/C13H18O6/c1-3-5-7-8(13(18)19-10(15)4-2)6-9(14)12(17)11(7)16/h6,10,14-17H,3-5H2,1-2H3
InChIKeyQXWLJCJQOVCQRZ-UHFFFAOYSA-N
MW270.28 g/mol
LogP1.64
Rot. Bonds5

About 1-hydroxypropyl 3,4,5-trihydroxy-2-propylbenzoate

1-hydroxypropyl 3,4,5-trihydroxy-2-propylbenzoate (PubChem CID 141306294) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is 1-hydroxypropyl 3,4,5-trihydroxy-2-propylbenzoate.

Molecular Properties

Compound Name1-hydroxypropyl 3,4,5-trihydroxy-2-propylbenzoate
PubChem CID141306294
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Name1-hydroxypropyl 3,4,5-trihydroxy-2-propylbenzoate
SMILESCCCc1c(C(=O)OC(O)CC)cc(O)c(O)c1O
InChIInChI=1S/C13H18O6/c1-3-5-7-8(13(18)19-10(15)4-2)6-9(14)12(17)11(7)16/h6,10,14-17H,3-5H2,1-2H3
InChIKeyQXWLJCJQOVCQRZ-UHFFFAOYSA-N
XLogP1.64
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 51.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3,4,5-trihydroxy-2-propylbenzenecarboperoxoic acid
CID 174626963
1-hydroxypropyl 3,4,5-trihydroxybenzoate
CID 175011661
1-hydroxypropyl 2-aminobenzoate
CID 22287850
dodecyl 3,4,5-trihydroxybenzoate;3,4,5-trihydroxy-2-octylbenzoic acid
CID 135284944
N,2,4-trihydroxy-N-propan-2-yl-3,5-dipropylbenzamide
CID 23549389
bis(1-hydroxypropyl) (E)-but-2-enedioate
CID 87089328
5-ethyl-2-methyl-3-propylbenzene-1,4-diol
CID 139946402
hexadecyl 2-(6-hexadecoxycarbonyl-2,3,4-trihydroxyphenyl)-3,4,5-trihydroxybenzoate
CID 10898067
propyl 2-ethynyl-3,4,5-trihydroxybenzoate
CID 170838912
methyl 5-[3,5-bis(4-hydroxy-3-methoxycarbonyl-5-propylphenyl)phenyl]-2-hydroxy-3-propylbenzoate
CID 14925170
(3,4,5-trihydroxyphenyl)-(2,3,4-trihydroxy-5-propylphenyl)methanone
CID 19910474
1-phenylpropyl 2-hydroxybenzoate
CID 101286985

Frequently Asked Questions

What is the IUPAC name of 1-hydroxypropyl 3,4,5-trihydroxy-2-propylbenzoate?
The IUPAC name of 1-hydroxypropyl 3,4,5-trihydroxy-2-propylbenzoate (CID 141306294) is 1-hydroxypropyl 3,4,5-trihydroxy-2-propylbenzoate.
What is the SMILES notation for 1-hydroxypropyl 3,4,5-trihydroxy-2-propylbenzoate?
The canonical SMILES for 1-hydroxypropyl 3,4,5-trihydroxy-2-propylbenzoate is CCCc1c(C(=O)OC(O)CC)cc(O)c(O)c1O.
What is the InChIKey of 1-hydroxypropyl 3,4,5-trihydroxy-2-propylbenzoate?
The InChIKey is QXWLJCJQOVCQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O6/c1-3-5-7-8(13(18)19-10(15)4-2)6-9(14)12(17)11(7)16/h6,10,14-17H,3-5H2,1-2H3.
What are the key properties of 1-hydroxypropyl 3,4,5-trihydroxy-2-propylbenzoate?
1-hydroxypropyl 3,4,5-trihydroxy-2-propylbenzoate has a molecular weight of 270.28 g/mol, XLogP of 1.64, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxypropyl 3,4,5-trihydroxy-2-propylbenzoate is sourced from PubChem (CID 141306294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).