methyl 2-methylidenehexanoate;2-methylprop-2-enoic acid

C12H20O4 — CID 141470082

IUPACmethyl 2-methylidenehexanoate;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=C(CCCC)C(=O)OC
InChIInChI=1S/C8H14O2.C4H6O2/c1-4-5-6-7(2)8(9)10-3;1-3(2)4(5)6/h2,4-6H2,1,3H3;1H2,2H3,(H,5,6)
InChIKeyZQCZEAAQNDPZRU-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.55
Rot. Bonds5

About methyl 2-methylidenehexanoate;2-methylprop-2-enoic acid

methyl 2-methylidenehexanoate;2-methylprop-2-enoic acid (PubChem CID 141470082) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is methyl 2-methylidenehexanoate;2-methylprop-2-enoic acid.

Molecular Properties

Compound Namemethyl 2-methylidenehexanoate;2-methylprop-2-enoic acid
PubChem CID141470082
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Namemethyl 2-methylidenehexanoate;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=C(CCCC)C(=O)OC
InChIInChI=1S/C8H14O2.C4H6O2/c1-4-5-6-7(2)8(9)10-3;1-3(2)4(5)6/h2,4-6H2,1,3H3;1H2,2H3,(H,5,6)
InChIKeyZQCZEAAQNDPZRU-UHFFFAOYSA-N
XLogP2.55
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methylidenehexanoic acid;zinc
CID 174824467
carboxy 2-methylidenehexanoate
CID 170167153
methyl (Z)-2-methylideneoctadec-9-enoate
CID 88735590
ethane;2-methylidenehexanoic acid
CID 162072915
3-(2-methoxycarbonylprop-2-enyl)hept-2-enoic acid
CID 87175250
2-methylprop-2-enoic acid;octacosane
CID 158715869
methyl (E)-2,3-dimethylhept-2-enoate
CID 15174019
methyl (9S,10S)-9,10-dibromo-2-methylideneoctadecanoate
CID 129383075
methyl (9R,10S)-9,10-dibromo-2-methylideneoctadecanoate
CID 129383073
1-bromobutane;2-methylprop-2-enoic acid
CID 126608279
methyl 2-methylidenebutanoate;propan-2-one
CID 174771904
methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;trihydrochloride
CID 172746567

Frequently Asked Questions

What is the IUPAC name of methyl 2-methylidenehexanoate;2-methylprop-2-enoic acid?
The IUPAC name of methyl 2-methylidenehexanoate;2-methylprop-2-enoic acid (CID 141470082) is methyl 2-methylidenehexanoate;2-methylprop-2-enoic acid.
What is the SMILES notation for methyl 2-methylidenehexanoate;2-methylprop-2-enoic acid?
The canonical SMILES for methyl 2-methylidenehexanoate;2-methylprop-2-enoic acid is C=C(C)C(=O)O.C=C(CCCC)C(=O)OC.
What is the InChIKey of methyl 2-methylidenehexanoate;2-methylprop-2-enoic acid?
The InChIKey is ZQCZEAAQNDPZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2.C4H6O2/c1-4-5-6-7(2)8(9)10-3;1-3(2)4(5)6/h2,4-6H2,1,3H3;1H2,2H3,(H,5,6).
What are the key properties of methyl 2-methylidenehexanoate;2-methylprop-2-enoic acid?
methyl 2-methylidenehexanoate;2-methylprop-2-enoic acid has a molecular weight of 228.29 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methylidenehexanoate;2-methylprop-2-enoic acid is sourced from PubChem (CID 141470082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).