methyl 3-methylbut-2-enoate

C6H10O2 — CID 13546

IUPACmethyl 3-methylbut-2-enoate
SMILESCOC(=O)C=C(C)C
InChIInChI=1S/C6H10O2/c1-5(2)4-6(7)8-3/h4H,1-3H3
InChIKeyFZIBCCGGICGWBP-UHFFFAOYSA-N
MW114.14 g/mol
LogP1.13
Rot. Bonds1

About methyl 3-methylbut-2-enoate

methyl 3-methylbut-2-enoate (PubChem CID 13546) has the molecular formula C6H10O2 and a molecular weight of 114.14 g/mol. Its IUPAC name is methyl 3-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 3-methylbut-2-enoate
PubChem CID13546
Molecular FormulaC6H10O2
Molecular Weight114.14 g/mol
Exact Mass114.07
IUPAC Namemethyl 3-methylbut-2-enoate
SMILESCOC(=O)C=C(C)C
InChIInChI=1S/C6H10O2/c1-5(2)4-6(7)8-3/h4H,1-3H3
InChIKeyFZIBCCGGICGWBP-UHFFFAOYSA-N
XLogP1.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.14
LogP ≤ 51.13
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

Prenyl acetate
CID 14489
Methyl Crotonate
CID 638132
Ethyl 3,3-dimethylacrylate
CID 12516
2-Butenoic acid, 2-methyl-, methyl ester, (2E)-
CID 5323652
Ethyl 2-methylbut-2-enoate
CID 108343
Ethyl tiglate
CID 5281163
Allyl tiglate
CID 5364729
3-Methyl-2-butenyl 3-methyl-2-butenoate
CID 166302
2-Methylallyl 2-methylisocrotonate
CID 6437425
Methyl isocrotonate
CID 643800
2-Butenoic acid, 2-methyl-, propyl ester, (Z)-
CID 6437044
Dimethyl mesaconate
CID 5280755

Frequently Asked Questions

What is the IUPAC name of methyl 3-methylbut-2-enoate?
The IUPAC name of methyl 3-methylbut-2-enoate (CID 13546) is methyl 3-methylbut-2-enoate.
What is the SMILES notation for methyl 3-methylbut-2-enoate?
The canonical SMILES for methyl 3-methylbut-2-enoate is COC(=O)C=C(C)C.
What is the InChIKey of methyl 3-methylbut-2-enoate?
The InChIKey is FZIBCCGGICGWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2/c1-5(2)4-6(7)8-3/h4H,1-3H3.
What are the key properties of methyl 3-methylbut-2-enoate?
methyl 3-methylbut-2-enoate has a molecular weight of 114.14 g/mol, XLogP of 1.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methylbut-2-enoate is sourced from PubChem (CID 13546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).