4-[3-(4,4-dimethyl-5-oxo-5-phenylmethoxypent-1-en-2-yl)oxypropoxy]-2,2-dimethylpent-4-enoic acid

C24H34O6 — CID 22737298

IUPAC4-[3-(4,4-dimethyl-5-oxo-5-phenylmethoxypent-1-en-2-yl)oxypropoxy]-2,2-dimethylpent-4-enoic acid
SMILESC=C(CC(C)(C)C(=O)O)OCCCOC(=C)CC(C)(C)C(=O)OCc1ccccc1
InChIInChI=1S/C24H34O6/c1-18(15-23(3,4)21(25)26)28-13-10-14-29-19(2)16-24(5,6)22(27)30-17-20-11-8-7-9-12-20/h7-9,11-12H,1-2,10,13-17H2,3-6H3,(H,25,26)
InChIKeyKACOGLUYEHICEI-UHFFFAOYSA-N
MW418.53 g/mol
LogP5.10
Rot. Bonds14

About 4-[3-(4,4-dimethyl-5-oxo-5-phenylmethoxypent-1-en-2-yl)oxypropoxy]-2,2-dimethylpent-4-enoic acid

4-[3-(4,4-dimethyl-5-oxo-5-phenylmethoxypent-1-en-2-yl)oxypropoxy]-2,2-dimethylpent-4-enoic acid (PubChem CID 22737298) has the molecular formula C24H34O6 and a molecular weight of 418.53 g/mol. Its IUPAC name is 4-[3-(4,4-dimethyl-5-oxo-5-phenylmethoxypent-1-en-2-yl)oxypropoxy]-2,2-dimethylpent-4-enoic acid.

Molecular Properties

Compound Name4-[3-(4,4-dimethyl-5-oxo-5-phenylmethoxypent-1-en-2-yl)oxypropoxy]-2,2-dimethylpent-4-enoic acid
PubChem CID22737298
Molecular FormulaC24H34O6
Molecular Weight418.53 g/mol
Exact Mass418.24
IUPAC Name4-[3-(4,4-dimethyl-5-oxo-5-phenylmethoxypent-1-en-2-yl)oxypropoxy]-2,2-dimethylpent-4-enoic acid
SMILESC=C(CC(C)(C)C(=O)O)OCCCOC(=C)CC(C)(C)C(=O)OCc1ccccc1
InChIInChI=1S/C24H34O6/c1-18(15-23(3,4)21(25)26)28-13-10-14-29-19(2)16-24(5,6)22(27)30-17-20-11-8-7-9-12-20/h7-9,11-12H,1-2,10,13-17H2,3-6H3,(H,25,26)
InChIKeyKACOGLUYEHICEI-UHFFFAOYSA-N
XLogP5.10
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.53
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[3-(4,4-dimethyl-5-oxo-5-phenylmethoxypent-1-en-2-yl)oxypropoxy]-2,2-dimethylpent-4-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

benzyl 4-amino-2,2-dimethyl-4-oxobutanoate
CID 66875161
4-[4-(3,3-dimethyl-4-oxo-4-phenylmethoxybutyl)sulfanylphenyl]sulfanyl-2,2-dimethylbutanoic acid
CID 18752815
5-O-benzyl 1-O-(2-hydroxyethyl) 2,2,4,4-tetramethylpentanedioate
CID 146490223
dibenzyl 2,2,12,12-tetramethyl-5,9-dioxotridecanedioate
CID 10185803
benzyl 4-[4-(3,3-dimethyl-4-oxo-4-phenylmethoxybutoxy)phenoxy]-2,2-dimethylbutanoate
CID 10164871
4-[2-(3,3-dimethyl-4-oxo-4-phenylmethoxybutyl)sulfinylethylsulfinyl]-2,2-dimethylbutanoic acid
CID 18752649
benzyl 5-amino-2,2-dimethyl-5-oxopentanoate
CID 167080200
benzyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate
CID 165018733
benzyl 2-amino-2-hydroxypropanoate
CID 67630480
benzyl 2,2-dimethylbutanoate;benzyl 2-methylprop-2-enoate;2,2-dimethylbutanoic acid;methane;methyl 2,2-dimethylbutanoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;phosphanide
CID 158771816
benzyl 2,2-dimethyl-5-oxopentanoate
CID 86616388
benzyl 3-(2-hydroxyphenyl)-2,2-dimethylpropanoate
CID 168825987

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4,4-dimethyl-5-oxo-5-phenylmethoxypent-1-en-2-yl)oxypropoxy]-2,2-dimethylpent-4-enoic acid?
The IUPAC name of 4-[3-(4,4-dimethyl-5-oxo-5-phenylmethoxypent-1-en-2-yl)oxypropoxy]-2,2-dimethylpent-4-enoic acid (CID 22737298) is 4-[3-(4,4-dimethyl-5-oxo-5-phenylmethoxypent-1-en-2-yl)oxypropoxy]-2,2-dimethylpent-4-enoic acid.
What is the SMILES notation for 4-[3-(4,4-dimethyl-5-oxo-5-phenylmethoxypent-1-en-2-yl)oxypropoxy]-2,2-dimethylpent-4-enoic acid?
The canonical SMILES for 4-[3-(4,4-dimethyl-5-oxo-5-phenylmethoxypent-1-en-2-yl)oxypropoxy]-2,2-dimethylpent-4-enoic acid is C=C(CC(C)(C)C(=O)O)OCCCOC(=C)CC(C)(C)C(=O)OCc1ccccc1.
What is the InChIKey of 4-[3-(4,4-dimethyl-5-oxo-5-phenylmethoxypent-1-en-2-yl)oxypropoxy]-2,2-dimethylpent-4-enoic acid?
The InChIKey is KACOGLUYEHICEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O6/c1-18(15-23(3,4)21(25)26)28-13-10-14-29-19(2)16-24(5,6)22(27)30-17-20-11-8-7-9-12-20/h7-9,11-12H,1-2,10,13-17H2,3-6H3,(H,25,26).
What are the key properties of 4-[3-(4,4-dimethyl-5-oxo-5-phenylmethoxypent-1-en-2-yl)oxypropoxy]-2,2-dimethylpent-4-enoic acid?
4-[3-(4,4-dimethyl-5-oxo-5-phenylmethoxypent-1-en-2-yl)oxypropoxy]-2,2-dimethylpent-4-enoic acid has a molecular weight of 418.53 g/mol, XLogP of 5.10, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4,4-dimethyl-5-oxo-5-phenylmethoxypent-1-en-2-yl)oxypropoxy]-2,2-dimethylpent-4-enoic acid is sourced from PubChem (CID 22737298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).