methyl (Z)-5-(2,2-dimethyl-3-oxo-4-phenylbutanoyl)oxy-2,2,3,4,5-pentamethylhex-3-enoate

C24H34O5 — CID 58482698

IUPACmethyl (Z)-5-(2,2-dimethyl-3-oxo-4-phenylbutanoyl)oxy-2,2,3,4,5-pentamethylhex-3-enoate
SMILESCOC(=O)C(C)(C)/C(C)=C(/C)C(C)(C)OC(=O)C(C)(C)C(=O)Cc1ccccc1
InChIInChI=1S/C24H34O5/c1-16(22(3,4)20(26)28-9)17(2)24(7,8)29-21(27)23(5,6)19(25)15-18-13-11-10-12-14-18/h10-14H,15H2,1-9H3/b17-16-
InChIKeyRUDOGPZAWMDNDR-MSUUIHNZSA-N
MW402.53 g/mol
LogP4.68
Rot. Bonds8

About methyl (Z)-5-(2,2-dimethyl-3-oxo-4-phenylbutanoyl)oxy-2,2,3,4,5-pentamethylhex-3-enoate

methyl (Z)-5-(2,2-dimethyl-3-oxo-4-phenylbutanoyl)oxy-2,2,3,4,5-pentamethylhex-3-enoate (PubChem CID 58482698) has the molecular formula C24H34O5 and a molecular weight of 402.53 g/mol. Its IUPAC name is methyl (Z)-5-(2,2-dimethyl-3-oxo-4-phenylbutanoyl)oxy-2,2,3,4,5-pentamethylhex-3-enoate.

Molecular Properties

Compound Namemethyl (Z)-5-(2,2-dimethyl-3-oxo-4-phenylbutanoyl)oxy-2,2,3,4,5-pentamethylhex-3-enoate
PubChem CID58482698
Molecular FormulaC24H34O5
Molecular Weight402.53 g/mol
Exact Mass402.24
IUPAC Namemethyl (Z)-5-(2,2-dimethyl-3-oxo-4-phenylbutanoyl)oxy-2,2,3,4,5-pentamethylhex-3-enoate
SMILESCOC(=O)C(C)(C)/C(C)=C(/C)C(C)(C)OC(=O)C(C)(C)C(=O)Cc1ccccc1
InChIInChI=1S/C24H34O5/c1-16(22(3,4)20(26)28-9)17(2)24(7,8)29-21(27)23(5,6)19(25)15-18-13-11-10-12-14-18/h10-14H,15H2,1-9H3/b17-16-
InChIKeyRUDOGPZAWMDNDR-MSUUIHNZSA-N
XLogP4.68
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.53
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (Z)-5-(2,2-dimethyl-3-oxo-4-phenylbutanoyl)oxy-2,2,3,4,5-pentamethylhex-3-enoate with MolForge

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Launch Full Analysis

Related Compounds

CID 123147653
CID 123147653
methyl (Z)-5-(3-anilino-2,2-dimethyl-3-oxopropanoyl)oxy-2,2,3,4,5-pentamethylhex-3-enoate
CID 59310790
methyl 3-(benzylamino)-2,2-dimethyl-3-oxopropanoate
CID 15185516
methyl (2R)-2-acetyloxy-2-methyl-3-phenylpropanoate
CID 134892502
3-methoxy-3-methyl-1-phenylpentan-2-one
CID 116746653
3-(ethylamino)-3-methyl-1-phenylbutan-2-one
CID 116565964
methyl (2R)-2-hydroxy-2-methyl-3-phenylpropanoate
CID 101122198
methyl (2S)-3-amino-2-benzyl-2-methyl-3-oxopropanoate
CID 10933012
methyl 2-(benzylamino)-2-methylpropanoate
CID 12707382
methyl (2R)-2-methoxy-2-methyl-3-phenylpropanoate
CID 57421207
CID 172801156
CID 172801156
methyl 5,5-dimethyl-4-oxo-2-(2-phenylacetyl)hexanoate
CID 11709068

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-5-(2,2-dimethyl-3-oxo-4-phenylbutanoyl)oxy-2,2,3,4,5-pentamethylhex-3-enoate?
The IUPAC name of methyl (Z)-5-(2,2-dimethyl-3-oxo-4-phenylbutanoyl)oxy-2,2,3,4,5-pentamethylhex-3-enoate (CID 58482698) is methyl (Z)-5-(2,2-dimethyl-3-oxo-4-phenylbutanoyl)oxy-2,2,3,4,5-pentamethylhex-3-enoate.
What is the SMILES notation for methyl (Z)-5-(2,2-dimethyl-3-oxo-4-phenylbutanoyl)oxy-2,2,3,4,5-pentamethylhex-3-enoate?
The canonical SMILES for methyl (Z)-5-(2,2-dimethyl-3-oxo-4-phenylbutanoyl)oxy-2,2,3,4,5-pentamethylhex-3-enoate is COC(=O)C(C)(C)/C(C)=C(/C)C(C)(C)OC(=O)C(C)(C)C(=O)Cc1ccccc1.
What is the InChIKey of methyl (Z)-5-(2,2-dimethyl-3-oxo-4-phenylbutanoyl)oxy-2,2,3,4,5-pentamethylhex-3-enoate?
The InChIKey is RUDOGPZAWMDNDR-MSUUIHNZSA-N. The full InChI is InChI=1S/C24H34O5/c1-16(22(3,4)20(26)28-9)17(2)24(7,8)29-21(27)23(5,6)19(25)15-18-13-11-10-12-14-18/h10-14H,15H2,1-9H3/b17-16-.
What are the key properties of methyl (Z)-5-(2,2-dimethyl-3-oxo-4-phenylbutanoyl)oxy-2,2,3,4,5-pentamethylhex-3-enoate?
methyl (Z)-5-(2,2-dimethyl-3-oxo-4-phenylbutanoyl)oxy-2,2,3,4,5-pentamethylhex-3-enoate has a molecular weight of 402.53 g/mol, XLogP of 4.68, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-5-(2,2-dimethyl-3-oxo-4-phenylbutanoyl)oxy-2,2,3,4,5-pentamethylhex-3-enoate is sourced from PubChem (CID 58482698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).