7-(4-hydroxy-3-methoxybenzoyl)oxyheptyl 4-hydroxy-3-methoxybenzoate

C23H28O8 — CID 46906970

IUPAC7-(4-hydroxy-3-methoxybenzoyl)oxyheptyl 4-hydroxy-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCCCCCCCOC(=O)c2ccc(O)c(OC)c2)ccc1O
InChIInChI=1S/C23H28O8/c1-28-20-14-16(8-10-18(20)24)22(26)30-12-6-4-3-5-7-13-31-23(27)17-9-11-19(25)21(15-17)29-2/h8-11,14-15,24-25H,3-7,12-13H2,1-2H3
InChIKeyLCXOWQVFSXNYSJ-UHFFFAOYSA-N
MW432.47 g/mol
LogP4.08
Rot. Bonds12

About 7-(4-hydroxy-3-methoxybenzoyl)oxyheptyl 4-hydroxy-3-methoxybenzoate

7-(4-hydroxy-3-methoxybenzoyl)oxyheptyl 4-hydroxy-3-methoxybenzoate (PubChem CID 46906970) has the molecular formula C23H28O8 and a molecular weight of 432.47 g/mol. Its IUPAC name is 7-(4-hydroxy-3-methoxybenzoyl)oxyheptyl 4-hydroxy-3-methoxybenzoate.

Molecular Properties

Compound Name7-(4-hydroxy-3-methoxybenzoyl)oxyheptyl 4-hydroxy-3-methoxybenzoate
PubChem CID46906970
Molecular FormulaC23H28O8
Molecular Weight432.47 g/mol
Exact Mass432.18
IUPAC Name7-(4-hydroxy-3-methoxybenzoyl)oxyheptyl 4-hydroxy-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCCCCCCCOC(=O)c2ccc(O)c(OC)c2)ccc1O
InChIInChI=1S/C23H28O8/c1-28-20-14-16(8-10-18(20)24)22(26)30-12-6-4-3-5-7-13-31-23(27)17-9-11-19(25)21(15-17)29-2/h8-11,14-15,24-25H,3-7,12-13H2,1-2H3
InChIKeyLCXOWQVFSXNYSJ-UHFFFAOYSA-N
XLogP4.08
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Vanillin
CID 1183
Propyl Gallate
CID 4947
Rosmarinic Acid
CID 5281792
Vanillylmandelic Acid
CID 1245
Vanillic Acid
CID 8468
Ethylvanillin
CID 8467
Octyl Gallate
CID 61253
Acetovanillone
CID 2214
Epigallocatechin Gallate
CID 65064
Syringic Acid
CID 10742
Dodecyl Gallate
CID 14425
Homovanillic Acid
CID 1738

Frequently Asked Questions

What is the IUPAC name of 7-(4-hydroxy-3-methoxybenzoyl)oxyheptyl 4-hydroxy-3-methoxybenzoate?
The IUPAC name of 7-(4-hydroxy-3-methoxybenzoyl)oxyheptyl 4-hydroxy-3-methoxybenzoate (CID 46906970) is 7-(4-hydroxy-3-methoxybenzoyl)oxyheptyl 4-hydroxy-3-methoxybenzoate.
What is the SMILES notation for 7-(4-hydroxy-3-methoxybenzoyl)oxyheptyl 4-hydroxy-3-methoxybenzoate?
The canonical SMILES for 7-(4-hydroxy-3-methoxybenzoyl)oxyheptyl 4-hydroxy-3-methoxybenzoate is COc1cc(C(=O)OCCCCCCCOC(=O)c2ccc(O)c(OC)c2)ccc1O.
What is the InChIKey of 7-(4-hydroxy-3-methoxybenzoyl)oxyheptyl 4-hydroxy-3-methoxybenzoate?
The InChIKey is LCXOWQVFSXNYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O8/c1-28-20-14-16(8-10-18(20)24)22(26)30-12-6-4-3-5-7-13-31-23(27)17-9-11-19(25)21(15-17)29-2/h8-11,14-15,24-25H,3-7,12-13H2,1-2H3.
What are the key properties of 7-(4-hydroxy-3-methoxybenzoyl)oxyheptyl 4-hydroxy-3-methoxybenzoate?
7-(4-hydroxy-3-methoxybenzoyl)oxyheptyl 4-hydroxy-3-methoxybenzoate has a molecular weight of 432.47 g/mol, XLogP of 4.08, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-hydroxy-3-methoxybenzoyl)oxyheptyl 4-hydroxy-3-methoxybenzoate is sourced from PubChem (CID 46906970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).