ethyl 3,3-dimethyl-2-methylidenehexanoate

C11H20O2 — CID 87207476

IUPACethyl 3,3-dimethyl-2-methylidenehexanoate
SMILESC=C(C(=O)OCC)C(C)(C)CCC
InChIInChI=1S/C11H20O2/c1-6-8-11(4,5)9(3)10(12)13-7-2/h3,6-8H2,1-2,4-5H3
InChIKeyHVDPVKNVKJDRHS-UHFFFAOYSA-N
MW184.28 g/mol
LogP2.93
Rot. Bonds5

About ethyl 3,3-dimethyl-2-methylidenehexanoate

ethyl 3,3-dimethyl-2-methylidenehexanoate (PubChem CID 87207476) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is ethyl 3,3-dimethyl-2-methylidenehexanoate.

Molecular Properties

Compound Nameethyl 3,3-dimethyl-2-methylidenehexanoate
PubChem CID87207476
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Nameethyl 3,3-dimethyl-2-methylidenehexanoate
SMILESC=C(C(=O)OCC)C(C)(C)CCC
InChIInChI=1S/C11H20O2/c1-6-8-11(4,5)9(3)10(12)13-7-2/h3,6-8H2,1-2,4-5H3
InChIKeyHVDPVKNVKJDRHS-UHFFFAOYSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.93
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

Hexanoic acid, 2-methylene-, ethyl ester
CID 3014221
Ethyl 2-cyclobutylprop-2-enoate
CID 20261030
Butyl-Menge Butylacrylat
CID 12684707
Ethyl 4,4-dimethyl-2-methylidenepentanoate
CID 13622232
Methyl 4,4,5,5-tetrafluoro-3,3-dimethyl-2-methylidenehexanoate
CID 22149838
Ethyl 4-(difluoromethyl)-2-methylidenehexanoate
CID 89232660
Ethyl 4,4,5,5,6,6,6-heptafluoro-2-methylidene-3,3-bis(trifluoromethyl)hexanoate
CID 174985970
Ethyl 4,4,5,5,6,6,6-heptafluoro-3,3-dimethyl-2-methylidenehexanoate
CID 174985971
3-Fluoropropyl 2-methylidenehexanoate
CID 175124552
Ethyl 6-diethylboranyl-2-methylidenehexanoate
CID 11009590
Ethyl 4,4,5-trimethyl-2-methylidenehexanoate
CID 11367626
Ethyl 2-(2-methylbutyl)acrylate
CID 129775757

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-dimethyl-2-methylidenehexanoate?
The IUPAC name of ethyl 3,3-dimethyl-2-methylidenehexanoate (CID 87207476) is ethyl 3,3-dimethyl-2-methylidenehexanoate.
What is the SMILES notation for ethyl 3,3-dimethyl-2-methylidenehexanoate?
The canonical SMILES for ethyl 3,3-dimethyl-2-methylidenehexanoate is C=C(C(=O)OCC)C(C)(C)CCC.
What is the InChIKey of ethyl 3,3-dimethyl-2-methylidenehexanoate?
The InChIKey is HVDPVKNVKJDRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-6-8-11(4,5)9(3)10(12)13-7-2/h3,6-8H2,1-2,4-5H3.
What are the key properties of ethyl 3,3-dimethyl-2-methylidenehexanoate?
ethyl 3,3-dimethyl-2-methylidenehexanoate has a molecular weight of 184.28 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-dimethyl-2-methylidenehexanoate is sourced from PubChem (CID 87207476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).