methyl 2,5-dimethyl-2-(3-methylbutanoyl)hex-5-enoate

C14H24O3 — CID 10633805

IUPACmethyl 2,5-dimethyl-2-(3-methylbutanoyl)hex-5-enoate
SMILESC=C(C)CCC(C)(C(=O)CC(C)C)C(=O)OC
InChIInChI=1S/C14H24O3/c1-10(2)7-8-14(5,13(16)17-6)12(15)9-11(3)4/h11H,1,7-9H2,2-6H3
InChIKeyORJALESCBLLNJV-UHFFFAOYSA-N
MW240.34 g/mol
LogP3.14
Rot. Bonds7

About methyl 2,5-dimethyl-2-(3-methylbutanoyl)hex-5-enoate

methyl 2,5-dimethyl-2-(3-methylbutanoyl)hex-5-enoate (PubChem CID 10633805) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is methyl 2,5-dimethyl-2-(3-methylbutanoyl)hex-5-enoate.

Molecular Properties

Compound Namemethyl 2,5-dimethyl-2-(3-methylbutanoyl)hex-5-enoate
PubChem CID10633805
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Namemethyl 2,5-dimethyl-2-(3-methylbutanoyl)hex-5-enoate
SMILESC=C(C)CCC(C)(C(=O)CC(C)C)C(=O)OC
InChIInChI=1S/C14H24O3/c1-10(2)7-8-14(5,13(16)17-6)12(15)9-11(3)4/h11H,1,7-9H2,2-6H3
InChIKeyORJALESCBLLNJV-UHFFFAOYSA-N
XLogP3.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 53.14
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

methyl 4-[(1S,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enoate
CID 15699320
cis-ethyl (1R,2R)-2-methyl-1-(2-methylprop-2-enyl)-5-oxocyclopentane-1-carboxylate
CID 11075059
Methyl 1-acetyl-2-methylidenecyclopentane-1-carboxylate
CID 10943095
Methyl 2-acetyl-6-heptenoate
CID 10487736
Methyl 2-acetyl-5-methylhex-5-enoate
CID 13346579
Methyl 2-oxo-1-prop-2-enylcycloheptane-1-carboxylate
CID 10242223
Tert-butyl 4,4,5-trimethyl-3-oxohex-5-enoate
CID 10398798
Methyl 2-oxo-1-prop-2-enylcyclohexane-1-carboxylate
CID 11063349
Methyl 2-methylidene-1-propanoylcyclopentane-1-carboxylate
CID 11687060
Ethyl 1-acetyl-2-methylidenecyclopentane-1-carboxylate
CID 13063373
Methyl 6-methyl-3-oxo-2-prop-2-enylhept-6-enoate
CID 13929061
Methyl 4,6-dimethyl-3-oxohept-6-enoate
CID 14289181

Frequently Asked Questions

What is the IUPAC name of methyl 2,5-dimethyl-2-(3-methylbutanoyl)hex-5-enoate?
The IUPAC name of methyl 2,5-dimethyl-2-(3-methylbutanoyl)hex-5-enoate (CID 10633805) is methyl 2,5-dimethyl-2-(3-methylbutanoyl)hex-5-enoate.
What is the SMILES notation for methyl 2,5-dimethyl-2-(3-methylbutanoyl)hex-5-enoate?
The canonical SMILES for methyl 2,5-dimethyl-2-(3-methylbutanoyl)hex-5-enoate is C=C(C)CCC(C)(C(=O)CC(C)C)C(=O)OC.
What is the InChIKey of methyl 2,5-dimethyl-2-(3-methylbutanoyl)hex-5-enoate?
The InChIKey is ORJALESCBLLNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O3/c1-10(2)7-8-14(5,13(16)17-6)12(15)9-11(3)4/h11H,1,7-9H2,2-6H3.
What are the key properties of methyl 2,5-dimethyl-2-(3-methylbutanoyl)hex-5-enoate?
methyl 2,5-dimethyl-2-(3-methylbutanoyl)hex-5-enoate has a molecular weight of 240.34 g/mol, XLogP of 3.14, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-dimethyl-2-(3-methylbutanoyl)hex-5-enoate is sourced from PubChem (CID 10633805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).