5-chloro-3-[(1E,8E)-11,11-dimethyl-10-oxododeca-1,8-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde

C22H29ClO4 — CID 88557346

IUPAC5-chloro-3-[(1E,8E)-11,11-dimethyl-10-oxododeca-1,8-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde
SMILESCc1c(Cl)c(O)c(/C=C/CCCCC/C=C/C(=O)C(C)(C)C)c(O)c1C=O
InChIInChI=1S/C22H29ClO4/c1-15-17(14-24)20(26)16(21(27)19(15)23)12-10-8-6-5-7-9-11-13-18(25)22(2,3)4/h10-14,26-27H,5-9H2,1-4H3/b12-10+,13-11+
InChIKeyIQXKJCCZRDQFLH-DCIPZJNNSA-N
MW392.92 g/mol
LogP6.01
Rot. Bonds9

About 5-chloro-3-[(1E,8E)-11,11-dimethyl-10-oxododeca-1,8-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde

5-chloro-3-[(1E,8E)-11,11-dimethyl-10-oxododeca-1,8-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde (PubChem CID 88557346) has the molecular formula C22H29ClO4 and a molecular weight of 392.92 g/mol. Its IUPAC name is 5-chloro-3-[(1E,8E)-11,11-dimethyl-10-oxododeca-1,8-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde.

Molecular Properties

Compound Name5-chloro-3-[(1E,8E)-11,11-dimethyl-10-oxododeca-1,8-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde
PubChem CID88557346
Molecular FormulaC22H29ClO4
Molecular Weight392.92 g/mol
Exact Mass392.18
IUPAC Name5-chloro-3-[(1E,8E)-11,11-dimethyl-10-oxododeca-1,8-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde
SMILESCc1c(Cl)c(O)c(/C=C/CCCCC/C=C/C(=O)C(C)(C)C)c(O)c1C=O
InChIInChI=1S/C22H29ClO4/c1-15-17(14-24)20(26)16(21(27)19(15)23)12-10-8-6-5-7-9-11-13-18(25)22(2,3)4/h10-14,26-27H,5-9H2,1-4H3/b12-10+,13-11+
InChIKeyIQXKJCCZRDQFLH-DCIPZJNNSA-N
XLogP6.01
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.92
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[(1E,8E)-11,11-dimethyl-10-oxododeca-1,8-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde?
The IUPAC name of 5-chloro-3-[(1E,8E)-11,11-dimethyl-10-oxododeca-1,8-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde (CID 88557346) is 5-chloro-3-[(1E,8E)-11,11-dimethyl-10-oxododeca-1,8-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde.
What is the SMILES notation for 5-chloro-3-[(1E,8E)-11,11-dimethyl-10-oxododeca-1,8-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde?
The canonical SMILES for 5-chloro-3-[(1E,8E)-11,11-dimethyl-10-oxododeca-1,8-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde is Cc1c(Cl)c(O)c(/C=C/CCCCC/C=C/C(=O)C(C)(C)C)c(O)c1C=O.
What is the InChIKey of 5-chloro-3-[(1E,8E)-11,11-dimethyl-10-oxododeca-1,8-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde?
The InChIKey is IQXKJCCZRDQFLH-DCIPZJNNSA-N. The full InChI is InChI=1S/C22H29ClO4/c1-15-17(14-24)20(26)16(21(27)19(15)23)12-10-8-6-5-7-9-11-13-18(25)22(2,3)4/h10-14,26-27H,5-9H2,1-4H3/b12-10+,13-11+.
What are the key properties of 5-chloro-3-[(1E,8E)-11,11-dimethyl-10-oxododeca-1,8-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde?
5-chloro-3-[(1E,8E)-11,11-dimethyl-10-oxododeca-1,8-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde has a molecular weight of 392.92 g/mol, XLogP of 6.01, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[(1E,8E)-11,11-dimethyl-10-oxododeca-1,8-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde is sourced from PubChem (CID 88557346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).