5-chloro-2,4-dihydroxy-6-methyl-3-[(E)-8-(2-methylpropoxy)oct-1-enyl]benzaldehyde

C20H29ClO4 — CID 140620609

IUPAC5-chloro-2,4-dihydroxy-6-methyl-3-[(E)-8-(2-methylpropoxy)oct-1-enyl]benzaldehyde
SMILESCc1c(Cl)c(O)c(/C=C/CCCCCCOCC(C)C)c(O)c1C=O
InChIInChI=1S/C20H29ClO4/c1-14(2)13-25-11-9-7-5-4-6-8-10-16-19(23)17(12-22)15(3)18(21)20(16)24/h8,10,12,14,23-24H,4-7,9,11,13H2,1-3H3/b10-8+
InChIKeyJQMPGPOIBXKLLX-CSKARUKUSA-N
MW368.90 g/mol
LogP5.51
Rot. Bonds11

About 5-chloro-2,4-dihydroxy-6-methyl-3-[(E)-8-(2-methylpropoxy)oct-1-enyl]benzaldehyde

5-chloro-2,4-dihydroxy-6-methyl-3-[(E)-8-(2-methylpropoxy)oct-1-enyl]benzaldehyde (PubChem CID 140620609) has the molecular formula C20H29ClO4 and a molecular weight of 368.90 g/mol. Its IUPAC name is 5-chloro-2,4-dihydroxy-6-methyl-3-[(E)-8-(2-methylpropoxy)oct-1-enyl]benzaldehyde.

Molecular Properties

Compound Name5-chloro-2,4-dihydroxy-6-methyl-3-[(E)-8-(2-methylpropoxy)oct-1-enyl]benzaldehyde
PubChem CID140620609
Molecular FormulaC20H29ClO4
Molecular Weight368.90 g/mol
Exact Mass368.18
IUPAC Name5-chloro-2,4-dihydroxy-6-methyl-3-[(E)-8-(2-methylpropoxy)oct-1-enyl]benzaldehyde
SMILESCc1c(Cl)c(O)c(/C=C/CCCCCCOCC(C)C)c(O)c1C=O
InChIInChI=1S/C20H29ClO4/c1-14(2)13-25-11-9-7-5-4-6-8-10-16-19(23)17(12-22)15(3)18(21)20(16)24/h8,10,12,14,23-24H,4-7,9,11,13H2,1-3H3/b10-8+
InChIKeyJQMPGPOIBXKLLX-CSKARUKUSA-N
XLogP5.51
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.90
LogP ≤ 55.51
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'}

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Related Compounds

2-methyl-1-[3-(2-methylpropoxy)propoxy]propane
CID 22020669
(E)-7-methyl-1-(2-methylpropoxy)oct-4-ene
CID 58462565
4-[2-(2-methylpropoxy)ethoxy]butane-1-sulfonyl chloride
CID 106450585
6-methyl-1-[3-(2-methylpropoxy)propoxy]heptane
CID 171593627
7-(2-methylpropoxy)heptan-2-one
CID 170366767
7-methyl-1-(2-methylpropoxy)octane
CID 23222552
1-(2-methylpropoxy)tridecane
CID 91526471
1-(2-methylpropoxy)undecane
CID 58527571
6-methyl-1-(2-methylpropoxy)heptane
CID 58371735
1-[(2-methylpropan-2-yl)oxy]-8-(2-methylpropoxy)octane
CID 173256840
methyl 5-chloro-3-formyl-2,4-dihydroxy-6-methylbenzoate
CID 6426724
2-methylpropyl 4-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxy]butanoate
CID 121469854

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2,4-dihydroxy-6-methyl-3-[(E)-8-(2-methylpropoxy)oct-1-enyl]benzaldehyde?
The IUPAC name of 5-chloro-2,4-dihydroxy-6-methyl-3-[(E)-8-(2-methylpropoxy)oct-1-enyl]benzaldehyde (CID 140620609) is 5-chloro-2,4-dihydroxy-6-methyl-3-[(E)-8-(2-methylpropoxy)oct-1-enyl]benzaldehyde.
What is the SMILES notation for 5-chloro-2,4-dihydroxy-6-methyl-3-[(E)-8-(2-methylpropoxy)oct-1-enyl]benzaldehyde?
The canonical SMILES for 5-chloro-2,4-dihydroxy-6-methyl-3-[(E)-8-(2-methylpropoxy)oct-1-enyl]benzaldehyde is Cc1c(Cl)c(O)c(/C=C/CCCCCCOCC(C)C)c(O)c1C=O.
What is the InChIKey of 5-chloro-2,4-dihydroxy-6-methyl-3-[(E)-8-(2-methylpropoxy)oct-1-enyl]benzaldehyde?
The InChIKey is JQMPGPOIBXKLLX-CSKARUKUSA-N. The full InChI is InChI=1S/C20H29ClO4/c1-14(2)13-25-11-9-7-5-4-6-8-10-16-19(23)17(12-22)15(3)18(21)20(16)24/h8,10,12,14,23-24H,4-7,9,11,13H2,1-3H3/b10-8+.
What are the key properties of 5-chloro-2,4-dihydroxy-6-methyl-3-[(E)-8-(2-methylpropoxy)oct-1-enyl]benzaldehyde?
5-chloro-2,4-dihydroxy-6-methyl-3-[(E)-8-(2-methylpropoxy)oct-1-enyl]benzaldehyde has a molecular weight of 368.90 g/mol, XLogP of 5.51, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2,4-dihydroxy-6-methyl-3-[(E)-8-(2-methylpropoxy)oct-1-enyl]benzaldehyde is sourced from PubChem (CID 140620609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).