9-(2,6-dichloro-3,5-dihydroxyphenyl)-3,5-dimethyldeca-2,4,6,8-tetraenoic acid

C18H18Cl2O4 — CID 163113029

IUPAC9-(2,6-dichloro-3,5-dihydroxyphenyl)-3,5-dimethyldeca-2,4,6,8-tetraenoic acid
SMILESCC(=CC(=O)O)C=C(C)C=CC=C(C)c1c(Cl)c(O)cc(O)c1Cl
InChIInChI=1S/C18H18Cl2O4/c1-10(7-11(2)8-15(23)24)5-4-6-12(3)16-17(19)13(21)9-14(22)18(16)20/h4-9,21-22H,1-3H3,(H,23,24)
InChIKeyRIEOALOJHFKURR-UHFFFAOYSA-N
MW369.24 g/mol
LogP5.34
Rot. Bonds5

About 9-(2,6-dichloro-3,5-dihydroxyphenyl)-3,5-dimethyldeca-2,4,6,8-tetraenoic acid

9-(2,6-dichloro-3,5-dihydroxyphenyl)-3,5-dimethyldeca-2,4,6,8-tetraenoic acid (PubChem CID 163113029) has the molecular formula C18H18Cl2O4 and a molecular weight of 369.24 g/mol. Its IUPAC name is 9-(2,6-dichloro-3,5-dihydroxyphenyl)-3,5-dimethyldeca-2,4,6,8-tetraenoic acid.

Molecular Properties

Compound Name9-(2,6-dichloro-3,5-dihydroxyphenyl)-3,5-dimethyldeca-2,4,6,8-tetraenoic acid
PubChem CID163113029
Molecular FormulaC18H18Cl2O4
Molecular Weight369.24 g/mol
Exact Mass368.06
IUPAC Name9-(2,6-dichloro-3,5-dihydroxyphenyl)-3,5-dimethyldeca-2,4,6,8-tetraenoic acid
SMILESCC(=CC(=O)O)C=C(C)C=CC=C(C)c1c(Cl)c(O)cc(O)c1Cl
InChIInChI=1S/C18H18Cl2O4/c1-10(7-11(2)8-15(23)24)5-4-6-12(3)16-17(19)13(21)9-14(22)18(16)20/h4-9,21-22H,1-3H3,(H,23,24)
InChIKeyRIEOALOJHFKURR-UHFFFAOYSA-N
XLogP5.34
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.24
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(2,6-dichloro-3,5-dihydroxyphenyl)-3,5-dimethyldeca-2,4,6,8-tetraenoic acid?
The IUPAC name of 9-(2,6-dichloro-3,5-dihydroxyphenyl)-3,5-dimethyldeca-2,4,6,8-tetraenoic acid (CID 163113029) is 9-(2,6-dichloro-3,5-dihydroxyphenyl)-3,5-dimethyldeca-2,4,6,8-tetraenoic acid.
What is the SMILES notation for 9-(2,6-dichloro-3,5-dihydroxyphenyl)-3,5-dimethyldeca-2,4,6,8-tetraenoic acid?
The canonical SMILES for 9-(2,6-dichloro-3,5-dihydroxyphenyl)-3,5-dimethyldeca-2,4,6,8-tetraenoic acid is CC(=CC(=O)O)C=C(C)C=CC=C(C)c1c(Cl)c(O)cc(O)c1Cl.
What is the InChIKey of 9-(2,6-dichloro-3,5-dihydroxyphenyl)-3,5-dimethyldeca-2,4,6,8-tetraenoic acid?
The InChIKey is RIEOALOJHFKURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2O4/c1-10(7-11(2)8-15(23)24)5-4-6-12(3)16-17(19)13(21)9-14(22)18(16)20/h4-9,21-22H,1-3H3,(H,23,24).
What are the key properties of 9-(2,6-dichloro-3,5-dihydroxyphenyl)-3,5-dimethyldeca-2,4,6,8-tetraenoic acid?
9-(2,6-dichloro-3,5-dihydroxyphenyl)-3,5-dimethyldeca-2,4,6,8-tetraenoic acid has a molecular weight of 369.24 g/mol, XLogP of 5.34, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,6-dichloro-3,5-dihydroxyphenyl)-3,5-dimethyldeca-2,4,6,8-tetraenoic acid is sourced from PubChem (CID 163113029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).