2-hydroxy-5-propoxybenzoic acid;2-propan-2-yloxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene

C19H22O6 — CID 19106077

IUPAC2-hydroxy-5-propoxybenzoic acid;2-propan-2-yloxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene
SMILESCC(C)Oc1cc2ccc1o2.CCCOc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C10H12O4.C9H10O2/c1-2-5-14-7-3-4-9(11)8(6-7)10(12)13;1-6(2)10-9-5-7-3-4-8(9)11-7/h3-4,6,11H,2,5H2,1H3,(H,12,13);3-6H,1-2H3
InChIKeyLLHRSABRQILHTD-UHFFFAOYSA-N
MW346.38 g/mol
LogP4.54
Rot. Bonds6

About 2-hydroxy-5-propoxybenzoic acid;2-propan-2-yloxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene

2-hydroxy-5-propoxybenzoic acid;2-propan-2-yloxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene (PubChem CID 19106077) has the molecular formula C19H22O6 and a molecular weight of 346.38 g/mol. Its IUPAC name is 2-hydroxy-5-propoxybenzoic acid;2-propan-2-yloxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene.

Molecular Properties

Compound Name2-hydroxy-5-propoxybenzoic acid;2-propan-2-yloxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene
PubChem CID19106077
Molecular FormulaC19H22O6
Molecular Weight346.38 g/mol
Exact Mass346.14
IUPAC Name2-hydroxy-5-propoxybenzoic acid;2-propan-2-yloxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene
SMILESCC(C)Oc1cc2ccc1o2.CCCOc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C10H12O4.C9H10O2/c1-2-5-14-7-3-4-9(11)8(6-7)10(12)13;1-6(2)10-9-5-7-3-4-8(9)11-7/h3-4,6,11H,2,5H2,1H3,(H,12,13);3-6H,1-2H3
InChIKeyLLHRSABRQILHTD-UHFFFAOYSA-N
XLogP4.54
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-hydroxy-4-propoxybenzoic acid;2-propan-2-yloxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene
CID 19106280
5-hexoxy-2-hydroxybenzoic acid
CID 19036724
5-hexadecoxy-2-hydroxybenzoic acid
CID 21495003
5-[2-(4-ethoxyphenyl)ethyl]-2-hydroxybenzoic acid;2-methoxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene
CID 19106201
2-methoxy-5-propoxybenzoic acid
CID 82265622
2-amino-5-propoxybenzoic acid
CID 12719187
2-ethoxy-5-propan-2-yloxybenzoic acid
CID 152600647
bis(4-butoxy-2-hydroxyphenyl)methanone;bis(2-hydroxy-4-propan-2-yloxyphenyl)methanone
CID 162086592
(2-hydroxy-4-propan-2-yloxyphenyl)-(4-propoxyphenyl)methanone
CID 135325809
2-hydroxy-5-[(3-propoxybenzoyl)amino]benzoic acid
CID 28672191
5-[2,6-di(propan-2-yloxy)benzoyl]-2-hydroxybenzoic acid
CID 151104879
2-[3-(dimethylamino)propoxy]-4-propoxybenzoic acid
CID 114525459

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-propoxybenzoic acid;2-propan-2-yloxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene?
The IUPAC name of 2-hydroxy-5-propoxybenzoic acid;2-propan-2-yloxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene (CID 19106077) is 2-hydroxy-5-propoxybenzoic acid;2-propan-2-yloxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene.
What is the SMILES notation for 2-hydroxy-5-propoxybenzoic acid;2-propan-2-yloxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene?
The canonical SMILES for 2-hydroxy-5-propoxybenzoic acid;2-propan-2-yloxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene is CC(C)Oc1cc2ccc1o2.CCCOc1ccc(O)c(C(=O)O)c1.
What is the InChIKey of 2-hydroxy-5-propoxybenzoic acid;2-propan-2-yloxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene?
The InChIKey is LLHRSABRQILHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4.C9H10O2/c1-2-5-14-7-3-4-9(11)8(6-7)10(12)13;1-6(2)10-9-5-7-3-4-8(9)11-7/h3-4,6,11H,2,5H2,1H3,(H,12,13);3-6H,1-2H3.
What are the key properties of 2-hydroxy-5-propoxybenzoic acid;2-propan-2-yloxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene?
2-hydroxy-5-propoxybenzoic acid;2-propan-2-yloxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene has a molecular weight of 346.38 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-propoxybenzoic acid;2-propan-2-yloxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene is sourced from PubChem (CID 19106077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).