5-chloro-3-[3,7-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde

C23H31ClO5 — CID 76512809

IUPAC5-chloro-3-[3,7-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde
SMILESCC(=CCc1c(O)c(Cl)c(C)c(C=O)c1O)CCC=C(C)COC1CCCCO1
InChIInChI=1S/C23H31ClO5/c1-15(7-6-8-16(2)14-29-20-9-4-5-12-28-20)10-11-18-22(26)19(13-25)17(3)21(24)23(18)27/h8,10,13,20,26-27H,4-7,9,11-12,14H2,1-3H3
InChIKeyZTQKRSHUZXAYQT-UHFFFAOYSA-N
MW422.95 g/mol
LogP5.63
Rot. Bonds9

About 5-chloro-3-[3,7-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde

5-chloro-3-[3,7-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde (PubChem CID 76512809) has the molecular formula C23H31ClO5 and a molecular weight of 422.95 g/mol. Its IUPAC name is 5-chloro-3-[3,7-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde.

Molecular Properties

Compound Name5-chloro-3-[3,7-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde
PubChem CID76512809
Molecular FormulaC23H31ClO5
Molecular Weight422.95 g/mol
Exact Mass422.19
IUPAC Name5-chloro-3-[3,7-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde
SMILESCC(=CCc1c(O)c(Cl)c(C)c(C=O)c1O)CCC=C(C)COC1CCCCO1
InChIInChI=1S/C23H31ClO5/c1-15(7-6-8-16(2)14-29-20-9-4-5-12-28-20)10-11-18-22(26)19(13-25)17(3)21(24)23(18)27/h8,10,13,20,26-27H,4-7,9,11-12,14H2,1-3H3
InChIKeyZTQKRSHUZXAYQT-UHFFFAOYSA-N
XLogP5.63
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.95
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2Z,6Z)-3,7-dimethyl-8-(oxan-2-yloxy)octa-2,6-dien-1-ol
CID 122523167
3,7,11-trimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-3-ol
CID 67848539
5-chloro-3-[(10S)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde
CID 162983933
[9-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3,7-dimethylnona-3,7-dien-2-yl] acetate
CID 123989170
5-chloro-2,4-dihydroxy-3-[(2E,6E,8E)-8-methoxy-3,7,9-trimethylundeca-2,6,8-trienyl]-6-methylbenzaldehyde
CID 135191935
5-chloro-2,4-dihydroxy-3-[(2E,6E)-11-hydroxy-3,6,10-trimethylundeca-2,6-dienyl]-6-methylbenzaldehyde
CID 157464663
[(E)-7-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-5-methylhept-5-enyl] 2,2-dimethylpropanoate
CID 86701339
[(2E,6E)-3,7-dimethyl-8-(oxolan-2-yloxy)octa-2,6-dienyl] acetate
CID 118148188
[(2E,6Z)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl] acetate
CID 10469860
3-methyl-4-(oxan-2-yloxy)but-2-en-1-ol
CID 71330033
5-chloro-3-[(2E,6E)-7-(5,5-dimethyl-4-oxooxolan-2-yl)-3-methylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-methylbenzaldehyde
CID 11704751
[8-[3-chloro-2,6-dihydroxy-5-(hydroxymethyl)-4-methylphenyl]-2,6-dimethylocta-2,6-dienyl] 2,2-dimethylpropanoate
CID 76512831

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[3,7-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde?
The IUPAC name of 5-chloro-3-[3,7-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde (CID 76512809) is 5-chloro-3-[3,7-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde.
What is the SMILES notation for 5-chloro-3-[3,7-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde?
The canonical SMILES for 5-chloro-3-[3,7-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde is CC(=CCc1c(O)c(Cl)c(C)c(C=O)c1O)CCC=C(C)COC1CCCCO1.
What is the InChIKey of 5-chloro-3-[3,7-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde?
The InChIKey is ZTQKRSHUZXAYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClO5/c1-15(7-6-8-16(2)14-29-20-9-4-5-12-28-20)10-11-18-22(26)19(13-25)17(3)21(24)23(18)27/h8,10,13,20,26-27H,4-7,9,11-12,14H2,1-3H3.
What are the key properties of 5-chloro-3-[3,7-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde?
5-chloro-3-[3,7-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde has a molecular weight of 422.95 g/mol, XLogP of 5.63, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[3,7-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde is sourced from PubChem (CID 76512809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).