ethyl (2R)-2-(2,2-dimethylpropanoyl)-2,5-dimethylhex-4-enoate

C15H26O3 — CID 87388198

IUPACethyl (2R)-2-(2,2-dimethylpropanoyl)-2,5-dimethylhex-4-enoate
SMILESCCOC(=O)[C@](C)(CC=C(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C15H26O3/c1-8-18-13(17)15(7,10-9-11(2)3)12(16)14(4,5)6/h9H,8,10H2,1-7H3/t15-/m1/s1
InChIKeyVJJWGBOUYUOUMO-OAHLLOKOSA-N
MW254.37 g/mol
LogP3.53
Rot. Bonds5

About ethyl (2R)-2-(2,2-dimethylpropanoyl)-2,5-dimethylhex-4-enoate

ethyl (2R)-2-(2,2-dimethylpropanoyl)-2,5-dimethylhex-4-enoate (PubChem CID 87388198) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is ethyl (2R)-2-(2,2-dimethylpropanoyl)-2,5-dimethylhex-4-enoate.

Molecular Properties

Compound Nameethyl (2R)-2-(2,2-dimethylpropanoyl)-2,5-dimethylhex-4-enoate
PubChem CID87388198
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Nameethyl (2R)-2-(2,2-dimethylpropanoyl)-2,5-dimethylhex-4-enoate
SMILESCCOC(=O)[C@](C)(CC=C(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C15H26O3/c1-8-18-13(17)15(7,10-9-11(2)3)12(16)14(4,5)6/h9H,8,10H2,1-7H3/t15-/m1/s1
InChIKeyVJJWGBOUYUOUMO-OAHLLOKOSA-N
XLogP3.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(methoxymethyl)-2-methyl-3-oxobutanoate
CID 6420389
CID 162397637
CID 162397637
2-ethoxycarbonyl-2-ethyl-5-methylhex-4-enoic acid
CID 88520456
ethyl (2S)-2-acetyl-2-methylpent-4-enoate
CID 10943138
ethyl 2-acetyl-2-methylpent-4-enoate
CID 10910217
ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550
diethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-methylpropanedioate
CID 101152407
ethyl 2,2,5,5-tetramethyl-4-oxohexanoate
CID 88882076
ethyl 2,2-dimethylpropanoate;2-oxopropanoic acid
CID 157432719
diethyl 2-(3,3-difluoro-2-methylprop-2-enyl)-2-methylpropanedioate
CID 11780371
ethyl 6-chloro-5,7-diethoxy-2-(1-ethoxyethenyl)-2,6-dimethylocta-4,7-dienoate
CID 123675133
2-(2-bromophenyl)-2-ethoxycarbonyl-5-methylhex-4-enoic acid
CID 103975096

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-(2,2-dimethylpropanoyl)-2,5-dimethylhex-4-enoate?
The IUPAC name of ethyl (2R)-2-(2,2-dimethylpropanoyl)-2,5-dimethylhex-4-enoate (CID 87388198) is ethyl (2R)-2-(2,2-dimethylpropanoyl)-2,5-dimethylhex-4-enoate.
What is the SMILES notation for ethyl (2R)-2-(2,2-dimethylpropanoyl)-2,5-dimethylhex-4-enoate?
The canonical SMILES for ethyl (2R)-2-(2,2-dimethylpropanoyl)-2,5-dimethylhex-4-enoate is CCOC(=O)[C@](C)(CC=C(C)C)C(=O)C(C)(C)C.
What is the InChIKey of ethyl (2R)-2-(2,2-dimethylpropanoyl)-2,5-dimethylhex-4-enoate?
The InChIKey is VJJWGBOUYUOUMO-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H26O3/c1-8-18-13(17)15(7,10-9-11(2)3)12(16)14(4,5)6/h9H,8,10H2,1-7H3/t15-/m1/s1.
What are the key properties of ethyl (2R)-2-(2,2-dimethylpropanoyl)-2,5-dimethylhex-4-enoate?
ethyl (2R)-2-(2,2-dimethylpropanoyl)-2,5-dimethylhex-4-enoate has a molecular weight of 254.37 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-(2,2-dimethylpropanoyl)-2,5-dimethylhex-4-enoate is sourced from PubChem (CID 87388198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).