butan-2-yl 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoate

C20H22O7 — CID 10384774

IUPACbutan-2-yl 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoate
SMILESCCC(C)OC(=O)c1cc(O)cc(OC)c1C(=O)c1c(O)cc(C)cc1O
InChIInChI=1S/C20H22O7/c1-5-11(3)27-20(25)13-8-12(21)9-16(26-4)17(13)19(24)18-14(22)6-10(2)7-15(18)23/h6-9,11,21-23H,5H2,1-4H3
InChIKeyBKMGVVRGOLWLQF-UHFFFAOYSA-N
MW374.39 g/mol
LogP3.31
Rot. Bonds6

About butan-2-yl 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoate

butan-2-yl 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoate (PubChem CID 10384774) has the molecular formula C20H22O7 and a molecular weight of 374.39 g/mol. Its IUPAC name is butan-2-yl 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoate.

Molecular Properties

Compound Namebutan-2-yl 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoate
PubChem CID10384774
Molecular FormulaC20H22O7
Molecular Weight374.39 g/mol
Exact Mass374.14
IUPAC Namebutan-2-yl 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoate
SMILESCCC(C)OC(=O)c1cc(O)cc(OC)c1C(=O)c1c(O)cc(C)cc1O
InChIInChI=1S/C20H22O7/c1-5-11(3)27-20(25)13-8-12(21)9-16(26-4)17(13)19(24)18-14(22)6-10(2)7-15(18)23/h6-9,11,21-23H,5H2,1-4H3
InChIKeyBKMGVVRGOLWLQF-UHFFFAOYSA-N
XLogP3.31
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoate?
The IUPAC name of butan-2-yl 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoate (CID 10384774) is butan-2-yl 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoate.
What is the SMILES notation for butan-2-yl 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoate?
The canonical SMILES for butan-2-yl 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoate is CCC(C)OC(=O)c1cc(O)cc(OC)c1C(=O)c1c(O)cc(C)cc1O.
What is the InChIKey of butan-2-yl 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoate?
The InChIKey is BKMGVVRGOLWLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O7/c1-5-11(3)27-20(25)13-8-12(21)9-16(26-4)17(13)19(24)18-14(22)6-10(2)7-15(18)23/h6-9,11,21-23H,5H2,1-4H3.
What are the key properties of butan-2-yl 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoate?
butan-2-yl 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoate has a molecular weight of 374.39 g/mol, XLogP of 3.31, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoate is sourced from PubChem (CID 10384774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).