3-[(E)-5-(2,5-dihydroxyphenyl)-3-methylpent-3-enyl]-6-hydroxy-2,4-dimethylbenzaldehyde

C21H24O4 — CID 5467407

IUPAC3-[(E)-5-(2,5-dihydroxyphenyl)-3-methylpent-3-enyl]-6-hydroxy-2,4-dimethylbenzaldehyde
SMILESC/C(=C\Cc1cc(O)ccc1O)CCc1c(C)cc(O)c(C=O)c1C
InChIInChI=1S/C21H24O4/c1-13(4-6-16-11-17(23)7-9-20(16)24)5-8-18-14(2)10-21(25)19(12-22)15(18)3/h4,7,9-12,23-25H,5-6,8H2,1-3H3/b13-4+
InChIKeyBCYBPYQVUROVFP-YIXHJXPBSA-N
MW340.42 g/mol
LogP4.35
Rot. Bonds6

About 3-[(E)-5-(2,5-dihydroxyphenyl)-3-methylpent-3-enyl]-6-hydroxy-2,4-dimethylbenzaldehyde

3-[(E)-5-(2,5-dihydroxyphenyl)-3-methylpent-3-enyl]-6-hydroxy-2,4-dimethylbenzaldehyde (PubChem CID 5467407) has the molecular formula C21H24O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is 3-[(E)-5-(2,5-dihydroxyphenyl)-3-methylpent-3-enyl]-6-hydroxy-2,4-dimethylbenzaldehyde.

Molecular Properties

Compound Name3-[(E)-5-(2,5-dihydroxyphenyl)-3-methylpent-3-enyl]-6-hydroxy-2,4-dimethylbenzaldehyde
PubChem CID5467407
Molecular FormulaC21H24O4
Molecular Weight340.42 g/mol
Exact Mass340.17
IUPAC Name3-[(E)-5-(2,5-dihydroxyphenyl)-3-methylpent-3-enyl]-6-hydroxy-2,4-dimethylbenzaldehyde
SMILESC/C(=C\Cc1cc(O)ccc1O)CCc1c(C)cc(O)c(C=O)c1C
InChIInChI=1S/C21H24O4/c1-13(4-6-16-11-17(23)7-9-20(16)24)5-8-18-14(2)10-21(25)19(12-22)15(18)3/h4,7,9-12,23-25H,5-6,8H2,1-3H3/b13-4+
InChIKeyBCYBPYQVUROVFP-YIXHJXPBSA-N
XLogP4.35
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-5-(2,5-dihydroxyphenyl)-3-methylpent-3-enyl]-6-hydroxy-2,4-dimethylbenzaldehyde?
The IUPAC name of 3-[(E)-5-(2,5-dihydroxyphenyl)-3-methylpent-3-enyl]-6-hydroxy-2,4-dimethylbenzaldehyde (CID 5467407) is 3-[(E)-5-(2,5-dihydroxyphenyl)-3-methylpent-3-enyl]-6-hydroxy-2,4-dimethylbenzaldehyde.
What is the SMILES notation for 3-[(E)-5-(2,5-dihydroxyphenyl)-3-methylpent-3-enyl]-6-hydroxy-2,4-dimethylbenzaldehyde?
The canonical SMILES for 3-[(E)-5-(2,5-dihydroxyphenyl)-3-methylpent-3-enyl]-6-hydroxy-2,4-dimethylbenzaldehyde is C/C(=C\Cc1cc(O)ccc1O)CCc1c(C)cc(O)c(C=O)c1C.
What is the InChIKey of 3-[(E)-5-(2,5-dihydroxyphenyl)-3-methylpent-3-enyl]-6-hydroxy-2,4-dimethylbenzaldehyde?
The InChIKey is BCYBPYQVUROVFP-YIXHJXPBSA-N. The full InChI is InChI=1S/C21H24O4/c1-13(4-6-16-11-17(23)7-9-20(16)24)5-8-18-14(2)10-21(25)19(12-22)15(18)3/h4,7,9-12,23-25H,5-6,8H2,1-3H3/b13-4+.
What are the key properties of 3-[(E)-5-(2,5-dihydroxyphenyl)-3-methylpent-3-enyl]-6-hydroxy-2,4-dimethylbenzaldehyde?
3-[(E)-5-(2,5-dihydroxyphenyl)-3-methylpent-3-enyl]-6-hydroxy-2,4-dimethylbenzaldehyde has a molecular weight of 340.42 g/mol, XLogP of 4.35, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-5-(2,5-dihydroxyphenyl)-3-methylpent-3-enyl]-6-hydroxy-2,4-dimethylbenzaldehyde is sourced from PubChem (CID 5467407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).