[(E)-7-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-5-methylhept-5-enyl] 2,2-dimethylpropanoate

C21H29ClO5 — CID 86701339

IUPAC[(E)-7-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-5-methylhept-5-enyl] 2,2-dimethylpropanoate
SMILESC/C(=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O)CCCCOC(=O)C(C)(C)C
InChIInChI=1S/C21H29ClO5/c1-13(8-6-7-11-27-20(26)21(3,4)5)9-10-15-18(24)16(12-23)14(2)17(22)19(15)25/h9,12,24-25H,6-8,10-11H2,1-5H3/b13-9+
InChIKeyPANUBHYBHFGOLS-UKTHLTGXSA-N
MW396.91 g/mol
LogP5.12
Rot. Bonds8

About [(E)-7-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-5-methylhept-5-enyl] 2,2-dimethylpropanoate

[(E)-7-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-5-methylhept-5-enyl] 2,2-dimethylpropanoate (PubChem CID 86701339) has the molecular formula C21H29ClO5 and a molecular weight of 396.91 g/mol. Its IUPAC name is [(E)-7-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-5-methylhept-5-enyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(E)-7-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-5-methylhept-5-enyl] 2,2-dimethylpropanoate
PubChem CID86701339
Molecular FormulaC21H29ClO5
Molecular Weight396.91 g/mol
Exact Mass396.17
IUPAC Name[(E)-7-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-5-methylhept-5-enyl] 2,2-dimethylpropanoate
SMILESC/C(=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O)CCCCOC(=O)C(C)(C)C
InChIInChI=1S/C21H29ClO5/c1-13(8-6-7-11-27-20(26)21(3,4)5)9-10-15-18(24)16(12-23)14(2)17(22)19(15)25/h9,12,24-25H,6-8,10-11H2,1-5H3/b13-9+
InChIKeyPANUBHYBHFGOLS-UKTHLTGXSA-N
XLogP5.12
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.91
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-7-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-5-methylhept-5-enyl] 2,2-dimethylpropanoate?
The IUPAC name of [(E)-7-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-5-methylhept-5-enyl] 2,2-dimethylpropanoate (CID 86701339) is [(E)-7-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-5-methylhept-5-enyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(E)-7-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-5-methylhept-5-enyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(E)-7-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-5-methylhept-5-enyl] 2,2-dimethylpropanoate is C/C(=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O)CCCCOC(=O)C(C)(C)C.
What is the InChIKey of [(E)-7-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-5-methylhept-5-enyl] 2,2-dimethylpropanoate?
The InChIKey is PANUBHYBHFGOLS-UKTHLTGXSA-N. The full InChI is InChI=1S/C21H29ClO5/c1-13(8-6-7-11-27-20(26)21(3,4)5)9-10-15-18(24)16(12-23)14(2)17(22)19(15)25/h9,12,24-25H,6-8,10-11H2,1-5H3/b13-9+.
What are the key properties of [(E)-7-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-5-methylhept-5-enyl] 2,2-dimethylpropanoate?
[(E)-7-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-5-methylhept-5-enyl] 2,2-dimethylpropanoate has a molecular weight of 396.91 g/mol, XLogP of 5.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-7-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-5-methylhept-5-enyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 86701339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).