methoxycarbonyl 2-benzoyl-2-methylhex-5-enoate

C16H18O5 — CID 10684902

IUPACmethoxycarbonyl 2-benzoyl-2-methylhex-5-enoate
SMILESC=CCCC(C)(C(=O)OC(=O)OC)C(=O)c1ccccc1
InChIInChI=1S/C16H18O5/c1-4-5-11-16(2,14(18)21-15(19)20-3)13(17)12-9-7-6-8-10-12/h4,6-10H,1,5,11H2,2-3H3
InChIKeyMTMNJXJPJYASQE-UHFFFAOYSA-N
MW290.32 g/mol
LogP3.15
Rot. Bonds6

About methoxycarbonyl 2-benzoyl-2-methylhex-5-enoate

methoxycarbonyl 2-benzoyl-2-methylhex-5-enoate (PubChem CID 10684902) has the molecular formula C16H18O5 and a molecular weight of 290.32 g/mol. Its IUPAC name is methoxycarbonyl 2-benzoyl-2-methylhex-5-enoate.

Molecular Properties

Compound Namemethoxycarbonyl 2-benzoyl-2-methylhex-5-enoate
PubChem CID10684902
Molecular FormulaC16H18O5
Molecular Weight290.32 g/mol
Exact Mass290.12
IUPAC Namemethoxycarbonyl 2-benzoyl-2-methylhex-5-enoate
SMILESC=CCCC(C)(C(=O)OC(=O)OC)C(=O)c1ccccc1
InChIInChI=1S/C16H18O5/c1-4-5-11-16(2,14(18)21-15(19)20-3)13(17)12-9-7-6-8-10-12/h4,6-10H,1,5,11H2,2-3H3
InChIKeyMTMNJXJPJYASQE-UHFFFAOYSA-N
XLogP3.15
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 53.15
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'}

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Related Compounds

methoxycarbonyl 2-benzoyl-2-methylpent-4-enoate
CID 10612481
tert-butyl 2-(benzhydrylideneamino)-2-benzoylhex-5-enoate
CID 86663724
[(Z)-4,4-dimethyl-1-oxo-1-phenylpent-2-en-2-yl] methyl carbonate
CID 139093323
methoxycarbonyl 2-phenacylpent-4-enoate
CID 10731156
tert-butyl 2-amino-2-benzhydrylhex-5-enoate
CID 67618075
2,2-dimethyl-1-phenylbut-3-en-1-one
CID 569795
methyl 2,2-dihydroxy-3-oxo-3-phenylpropanoate
CID 10081832
dimethyl 2-but-3-enyl-2-[(E,1R)-1,3-diphenylprop-2-enyl]propanedioate
CID 102049084
fluoro 2-benzoyl-2-methylbutanoate
CID 174667717
3-methyl-3-phenylhept-6-en-2-one
CID 101199283
bis(prop-2-enyl) 2,3-dibenzoyl-2,3-dihydroxybutanedioate
CID 139918601
methoxycarbonyl 2-methyl-3-oxo-3-phenylpropanoate
CID 174535402

Frequently Asked Questions

What is the IUPAC name of methoxycarbonyl 2-benzoyl-2-methylhex-5-enoate?
The IUPAC name of methoxycarbonyl 2-benzoyl-2-methylhex-5-enoate (CID 10684902) is methoxycarbonyl 2-benzoyl-2-methylhex-5-enoate.
What is the SMILES notation for methoxycarbonyl 2-benzoyl-2-methylhex-5-enoate?
The canonical SMILES for methoxycarbonyl 2-benzoyl-2-methylhex-5-enoate is C=CCCC(C)(C(=O)OC(=O)OC)C(=O)c1ccccc1.
What is the InChIKey of methoxycarbonyl 2-benzoyl-2-methylhex-5-enoate?
The InChIKey is MTMNJXJPJYASQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O5/c1-4-5-11-16(2,14(18)21-15(19)20-3)13(17)12-9-7-6-8-10-12/h4,6-10H,1,5,11H2,2-3H3.
What are the key properties of methoxycarbonyl 2-benzoyl-2-methylhex-5-enoate?
methoxycarbonyl 2-benzoyl-2-methylhex-5-enoate has a molecular weight of 290.32 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methoxycarbonyl 2-benzoyl-2-methylhex-5-enoate is sourced from PubChem (CID 10684902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).