(5-acetyl-2-hydroxyphenyl) 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate;(4-acetyl-6-oxocyclohexa-2,4-dien-1-ylidene)oxidanium;5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl chloride

C46H56ClO10+ — CID 157266217

IUPAC(5-acetyl-2-hydroxyphenyl) 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate;(4-acetyl-6-oxocyclohexa-2,4-dien-1-ylidene)oxidanium;5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl chloride
SMILESCC(=O)c1ccc(O)c(OC(=O)C(C)(C)CCCOc2cc(C)ccc2C)c1.Cc1ccc(C)c(OCCCC(C)(C)C(=O)Cl)c1.[H]/[O+]=C1\C=CC(C(C)=O)=CC1=O
InChIInChI=1S/C23H28O5.C15H21ClO2.C8H6O3/c1-15-7-8-16(2)20(13-15)27-12-6-11-23(4,5)22(26)28-21-14-18(17(3)24)9-10-19(21)25;1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17;1-5(9)6-2-3-7(10)8(11)4-6/h7-10,13-14,25H,6,11-12H2,1-5H3;6-7,10H,5,8-9H2,1-4H3;2-4H,1H3/p+1
InChIKeyDDKMKZXGQDOACH-UHFFFAOYSA-O
MW804.40 g/mol
LogP9.44
Rot. Bonds15

About (5-acetyl-2-hydroxyphenyl) 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate;(4-acetyl-6-oxocyclohexa-2,4-dien-1-ylidene)oxidanium;5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl chloride

(5-acetyl-2-hydroxyphenyl) 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate;(4-acetyl-6-oxocyclohexa-2,4-dien-1-ylidene)oxidanium;5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl chloride (PubChem CID 157266217) has the molecular formula C46H56ClO10+ and a molecular weight of 804.40 g/mol. Its IUPAC name is (5-acetyl-2-hydroxyphenyl) 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate;(4-acetyl-6-oxocyclohexa-2,4-dien-1-ylidene)oxidanium;5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl chloride.

Molecular Properties

Compound Name(5-acetyl-2-hydroxyphenyl) 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate;(4-acetyl-6-oxocyclohexa-2,4-dien-1-ylidene)oxidanium;5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl chloride
PubChem CID157266217
Molecular FormulaC46H56ClO10+
Molecular Weight804.40 g/mol
Exact Mass803.36
IUPAC Name(5-acetyl-2-hydroxyphenyl) 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate;(4-acetyl-6-oxocyclohexa-2,4-dien-1-ylidene)oxidanium;5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl chloride
SMILESCC(=O)c1ccc(O)c(OC(=O)C(C)(C)CCCOc2cc(C)ccc2C)c1.Cc1ccc(C)c(OCCCC(C)(C)C(=O)Cl)c1.[H]/[O+]=C1\C=CC(C(C)=O)=CC1=O
InChIInChI=1S/C23H28O5.C15H21ClO2.C8H6O3/c1-15-7-8-16(2)20(13-15)27-12-6-11-23(4,5)22(26)28-21-14-18(17(3)24)9-10-19(21)25;1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17;1-5(9)6-2-3-7(10)8(11)4-6/h7-10,13-14,25H,6,11-12H2,1-5H3;6-7,10H,5,8-9H2,1-4H3;2-4H,1H3/p+1
InChIKeyDDKMKZXGQDOACH-UHFFFAOYSA-O
XLogP9.44
TPSA154.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.40
LogP ≤ 59.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze (5-acetyl-2-hydroxyphenyl) 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate;(4-acetyl-6-oxocyclohexa-2,4-dien-1-ylidene)oxidanium;5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl chloride with MolForge

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Related Compounds

[4-acetyl-3-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]oxyphenyl] 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate
CID 71731109
1-nitrooxyethyl 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate
CID 118520488
sodium;5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid;hydride
CID 173009199
5-(2,5-dimethylphenoxy)-N-[2-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-2,2-dimethylpentanamide
CID 158479808
pent-4-ynyl 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate
CID 176607282
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-(4-methylphenyl)pentanamide
CID 54783593
N'-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]-4-methylbenzohydrazide
CID 54784126
5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid;octa-2,4,6-triyne
CID 158659944
5-(2,5-dimethylphenoxy)-N-ethyl-2,2-dimethylpentanamide
CID 54783886
5-(2,5-dimethylphenoxy)-1-[4-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]piperazin-1-yl]-2,2-dimethylpentan-1-one
CID 54784533
N-(5-amino-2-methylphenyl)-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
CID 54855799
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-propylpentanamide
CID 54783506

Frequently Asked Questions

What is the IUPAC name of (5-acetyl-2-hydroxyphenyl) 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate;(4-acetyl-6-oxocyclohexa-2,4-dien-1-ylidene)oxidanium;5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl chloride?
The IUPAC name of (5-acetyl-2-hydroxyphenyl) 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate;(4-acetyl-6-oxocyclohexa-2,4-dien-1-ylidene)oxidanium;5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl chloride (CID 157266217) is (5-acetyl-2-hydroxyphenyl) 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate;(4-acetyl-6-oxocyclohexa-2,4-dien-1-ylidene)oxidanium;5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl chloride.
What is the SMILES notation for (5-acetyl-2-hydroxyphenyl) 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate;(4-acetyl-6-oxocyclohexa-2,4-dien-1-ylidene)oxidanium;5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl chloride?
The canonical SMILES for (5-acetyl-2-hydroxyphenyl) 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate;(4-acetyl-6-oxocyclohexa-2,4-dien-1-ylidene)oxidanium;5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl chloride is CC(=O)c1ccc(O)c(OC(=O)C(C)(C)CCCOc2cc(C)ccc2C)c1.Cc1ccc(C)c(OCCCC(C)(C)C(=O)Cl)c1.[H]/[O+]=C1\C=CC(C(C)=O)=CC1=O.
What is the InChIKey of (5-acetyl-2-hydroxyphenyl) 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate;(4-acetyl-6-oxocyclohexa-2,4-dien-1-ylidene)oxidanium;5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl chloride?
The InChIKey is DDKMKZXGQDOACH-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H28O5.C15H21ClO2.C8H6O3/c1-15-7-8-16(2)20(13-15)27-12-6-11-23(4,5)22(26)28-21-14-18(17(3)24)9-10-19(21)25;1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17;1-5(9)6-2-3-7(10)8(11)4-6/h7-10,13-14,25H,6,11-12H2,1-5H3;6-7,10H,5,8-9H2,1-4H3;2-4H,1H3/p+1.
What are the key properties of (5-acetyl-2-hydroxyphenyl) 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate;(4-acetyl-6-oxocyclohexa-2,4-dien-1-ylidene)oxidanium;5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl chloride?
(5-acetyl-2-hydroxyphenyl) 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate;(4-acetyl-6-oxocyclohexa-2,4-dien-1-ylidene)oxidanium;5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl chloride has a molecular weight of 804.40 g/mol, XLogP of 9.44, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-2-hydroxyphenyl) 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate;(4-acetyl-6-oxocyclohexa-2,4-dien-1-ylidene)oxidanium;5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl chloride is sourced from PubChem (CID 157266217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).