2-ethoxycarbonyl-2,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]hept-4-enoic acid

C17H28O6 — CID 91207203

IUPAC2-ethoxycarbonyl-2,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]hept-4-enoic acid
SMILESCCC=C(C(=O)OC(C)(C)C)C(C)C(C)(C(=O)O)C(=O)OCC
InChIInChI=1S/C17H28O6/c1-8-10-12(13(18)23-16(4,5)6)11(3)17(7,14(19)20)15(21)22-9-2/h10-11H,8-9H2,1-7H3,(H,19,20)
InChIKeyZMFAEANDQJCBRO-UHFFFAOYSA-N
MW328.41 g/mol
LogP2.95
Rot. Bonds7

About 2-ethoxycarbonyl-2,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]hept-4-enoic acid

2-ethoxycarbonyl-2,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]hept-4-enoic acid (PubChem CID 91207203) has the molecular formula C17H28O6 and a molecular weight of 328.41 g/mol. Its IUPAC name is 2-ethoxycarbonyl-2,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]hept-4-enoic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-2,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]hept-4-enoic acid
PubChem CID91207203
Molecular FormulaC17H28O6
Molecular Weight328.41 g/mol
Exact Mass328.19
IUPAC Name2-ethoxycarbonyl-2,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]hept-4-enoic acid
SMILESCCC=C(C(=O)OC(C)(C)C)C(C)C(C)(C(=O)O)C(=O)OCC
InChIInChI=1S/C17H28O6/c1-8-10-12(13(18)23-16(4,5)6)11(3)17(7,14(19)20)15(21)22-9-2/h10-11H,8-9H2,1-7H3,(H,19,20)
InChIKeyZMFAEANDQJCBRO-UHFFFAOYSA-N
XLogP2.95
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-ethoxycarbonyl-2,3-dimethylhexanoic acid
CID 107889825
4-O-tert-butyl 1-O-ethyl 2-amino-2-methyl-3-oxobutanedioate
CID 175879330
diethyl 2-methyl-2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]propanedioate
CID 11523062
4-ethoxy-2,3,3-trimethyl-4-oxobutanoic acid
CID 22889431
tert-butyl 4-phenyl-2-propan-2-ylbut-2-enoate
CID 54019128
ethyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 15458544
methyl (E)-2-propan-2-ylpent-2-enoate
CID 10441923
ethyl (2R)-2,3,3-trimethylbutanoate
CID 59132263
2-methoxyethyl 2-propan-2-ylpent-2-enoate
CID 54402624
3-O-tert-butyl 1-O-ethyl (2R)-2-fluoro-2-methylpropanedioate
CID 126688340
ethyl 2-tert-butylpent-2-enoate
CID 174841205
3-O-tert-butyl 1-O-ethyl 2-bromo-2-methylpropanedioate
CID 21329498

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-2,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]hept-4-enoic acid?
The IUPAC name of 2-ethoxycarbonyl-2,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]hept-4-enoic acid (CID 91207203) is 2-ethoxycarbonyl-2,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]hept-4-enoic acid.
What is the SMILES notation for 2-ethoxycarbonyl-2,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]hept-4-enoic acid?
The canonical SMILES for 2-ethoxycarbonyl-2,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]hept-4-enoic acid is CCC=C(C(=O)OC(C)(C)C)C(C)C(C)(C(=O)O)C(=O)OCC.
What is the InChIKey of 2-ethoxycarbonyl-2,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]hept-4-enoic acid?
The InChIKey is ZMFAEANDQJCBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O6/c1-8-10-12(13(18)23-16(4,5)6)11(3)17(7,14(19)20)15(21)22-9-2/h10-11H,8-9H2,1-7H3,(H,19,20).
What are the key properties of 2-ethoxycarbonyl-2,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]hept-4-enoic acid?
2-ethoxycarbonyl-2,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]hept-4-enoic acid has a molecular weight of 328.41 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-2,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]hept-4-enoic acid is sourced from PubChem (CID 91207203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).