[9-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3,7-dimethylnona-3,7-dien-2-yl] acetate

C21H27ClO5 — CID 123989170

IUPAC[9-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3,7-dimethylnona-3,7-dien-2-yl] acetate
SMILESCC(=O)OC(C)C(C)=CCCC(C)=CCc1c(O)c(Cl)c(C)c(C=O)c1O
InChIInChI=1S/C21H27ClO5/c1-12(7-6-8-13(2)15(4)27-16(5)24)9-10-17-20(25)18(11-23)14(3)19(22)21(17)26/h8-9,11,15,25-26H,6-7,10H2,1-5H3
InChIKeyYBGJUDVVSGWLOR-UHFFFAOYSA-N
MW394.90 g/mol
LogP5.04
Rot. Bonds8

About [9-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3,7-dimethylnona-3,7-dien-2-yl] acetate

[9-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3,7-dimethylnona-3,7-dien-2-yl] acetate (PubChem CID 123989170) has the molecular formula C21H27ClO5 and a molecular weight of 394.90 g/mol. Its IUPAC name is [9-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3,7-dimethylnona-3,7-dien-2-yl] acetate.

Molecular Properties

Compound Name[9-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3,7-dimethylnona-3,7-dien-2-yl] acetate
PubChem CID123989170
Molecular FormulaC21H27ClO5
Molecular Weight394.90 g/mol
Exact Mass394.15
IUPAC Name[9-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3,7-dimethylnona-3,7-dien-2-yl] acetate
SMILESCC(=O)OC(C)C(C)=CCCC(C)=CCc1c(O)c(Cl)c(C)c(C=O)c1O
InChIInChI=1S/C21H27ClO5/c1-12(7-6-8-13(2)15(4)27-16(5)24)9-10-17-20(25)18(11-23)14(3)19(22)21(17)26/h8-9,11,15,25-26H,6-7,10H2,1-5H3
InChIKeyYBGJUDVVSGWLOR-UHFFFAOYSA-N
XLogP5.04
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.90
LogP ≤ 55.04
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'}

Analyze [9-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3,7-dimethylnona-3,7-dien-2-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-chloro-3-[(10S)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde
CID 162983933
5-chloro-2,4-dihydroxy-3-[(2E,6E)-11-hydroxy-3,6,10-trimethylundeca-2,6-dienyl]-6-methylbenzaldehyde
CID 157464663
5-chloro-2,4-dihydroxy-3-[(2E,6E,8E)-8-methoxy-3,7,9-trimethylundeca-2,6,8-trienyl]-6-methylbenzaldehyde
CID 135191935
[(E)-7-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-5-methylhept-5-enyl] 2,2-dimethylpropanoate
CID 86701339
(E)-10-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-2,2,8-trimethyldec-8-enoic acid
CID 141335763
5-chloro-3-[3,7-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde
CID 76512809
5-chloro-2,4-dihydroxy-6-methyl-3-(7-methylocta-2,6-dienyl)benzaldehyde
CID 123701878
2,3,4-trihydroxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde
CID 5317377
[8-[3-chloro-2,6-dihydroxy-5-(hydroxymethyl)-4-methylphenyl]-2,6-dimethylocta-2,6-dienyl] 2,2-dimethylpropanoate
CID 76512831
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
[(E,2S)-5-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-3-en-2-yl] butanoate
CID 71551561
[8-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3,6-dimethyloctyl] 2-methylpropanoate
CID 134817494

Frequently Asked Questions

What is the IUPAC name of [9-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3,7-dimethylnona-3,7-dien-2-yl] acetate?
The IUPAC name of [9-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3,7-dimethylnona-3,7-dien-2-yl] acetate (CID 123989170) is [9-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3,7-dimethylnona-3,7-dien-2-yl] acetate.
What is the SMILES notation for [9-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3,7-dimethylnona-3,7-dien-2-yl] acetate?
The canonical SMILES for [9-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3,7-dimethylnona-3,7-dien-2-yl] acetate is CC(=O)OC(C)C(C)=CCCC(C)=CCc1c(O)c(Cl)c(C)c(C=O)c1O.
What is the InChIKey of [9-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3,7-dimethylnona-3,7-dien-2-yl] acetate?
The InChIKey is YBGJUDVVSGWLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClO5/c1-12(7-6-8-13(2)15(4)27-16(5)24)9-10-17-20(25)18(11-23)14(3)19(22)21(17)26/h8-9,11,15,25-26H,6-7,10H2,1-5H3.
What are the key properties of [9-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3,7-dimethylnona-3,7-dien-2-yl] acetate?
[9-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3,7-dimethylnona-3,7-dien-2-yl] acetate has a molecular weight of 394.90 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3,7-dimethylnona-3,7-dien-2-yl] acetate is sourced from PubChem (CID 123989170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).