methyl 3-cyclopropyl-2-methylbut-2-enoate

C9H14O2 — CID 123353538

IUPACmethyl 3-cyclopropyl-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=C(C)C1CC1
InChIInChI=1S/C9H14O2/c1-6(8-4-5-8)7(2)9(10)11-3/h8H,4-5H2,1-3H3
InChIKeyZHIQHKDVLWFVKB-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.91
Rot. Bonds2

About methyl 3-cyclopropyl-2-methylbut-2-enoate

methyl 3-cyclopropyl-2-methylbut-2-enoate (PubChem CID 123353538) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is methyl 3-cyclopropyl-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 3-cyclopropyl-2-methylbut-2-enoate
PubChem CID123353538
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Namemethyl 3-cyclopropyl-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=C(C)C1CC1
InChIInChI=1S/C9H14O2/c1-6(8-4-5-8)7(2)9(10)11-3/h8H,4-5H2,1-3H3
InChIKeyZHIQHKDVLWFVKB-UHFFFAOYSA-N
XLogP1.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-Butenoic acid, 3-cyclopropyl-, ethyl ester, (2E)-
CID 12323047
Ethyl 3-cyclopropyl-2-fluorobut-2-enoate
CID 125449165
ethyl (E)-3-cyclopropyl-2-fluorobut-2-enoate
CID 126623050
CID 126623051
CID 126623051
Methyl (2E)-3-cyclopropyl-2-butenoate
CID 9989341
Ethyl 2-cyclopropylidenepropanoate
CID 11105444
methyl (E)-2,3-dimethylhept-2-enoate
CID 15174019
methyl (Z)-2,3-dimethylhept-2-enoate
CID 15174020
methyl (E)-3-(2-ethenylcyclopropyl)prop-2-enoate
CID 92016947
Diisopropyl methyl methacrylate
CID 129802269
methyl (E)-3-[(2R)-2-ethenylcyclopropyl]prop-2-enoate
CID 135013151
2,5-Heptadienoic anhydride, 2,3,4,5,6-pentamethyl-, Z,Z-
CID 5373911

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclopropyl-2-methylbut-2-enoate?
The IUPAC name of methyl 3-cyclopropyl-2-methylbut-2-enoate (CID 123353538) is methyl 3-cyclopropyl-2-methylbut-2-enoate.
What is the SMILES notation for methyl 3-cyclopropyl-2-methylbut-2-enoate?
The canonical SMILES for methyl 3-cyclopropyl-2-methylbut-2-enoate is COC(=O)C(C)=C(C)C1CC1.
What is the InChIKey of methyl 3-cyclopropyl-2-methylbut-2-enoate?
The InChIKey is ZHIQHKDVLWFVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-6(8-4-5-8)7(2)9(10)11-3/h8H,4-5H2,1-3H3.
What are the key properties of methyl 3-cyclopropyl-2-methylbut-2-enoate?
methyl 3-cyclopropyl-2-methylbut-2-enoate has a molecular weight of 154.21 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclopropyl-2-methylbut-2-enoate is sourced from PubChem (CID 123353538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).