ethyl 4,4,5-trimethyl-2-methylidenehexanoate

C12H22O2 — CID 11367626

IUPACethyl 4,4,5-trimethyl-2-methylidenehexanoate
SMILESC=C(CC(C)(C)C(C)C)C(=O)OCC
InChIInChI=1S/C12H22O2/c1-7-14-11(13)10(4)8-12(5,6)9(2)3/h9H,4,7-8H2,1-3,5-6H3
InChIKeyPTQJCBLPLWPDPG-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.18
Rot. Bonds5

About ethyl 4,4,5-trimethyl-2-methylidenehexanoate

ethyl 4,4,5-trimethyl-2-methylidenehexanoate (PubChem CID 11367626) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is ethyl 4,4,5-trimethyl-2-methylidenehexanoate.

Molecular Properties

Compound Nameethyl 4,4,5-trimethyl-2-methylidenehexanoate
PubChem CID11367626
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Nameethyl 4,4,5-trimethyl-2-methylidenehexanoate
SMILESC=C(CC(C)(C)C(C)C)C(=O)OCC
InChIInChI=1S/C12H22O2/c1-7-14-11(13)10(4)8-12(5,6)9(2)3/h9H,4,7-8H2,1-3,5-6H3
InChIKeyPTQJCBLPLWPDPG-UHFFFAOYSA-N
XLogP3.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.18
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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Frequently Asked Questions

What is the IUPAC name of ethyl 4,4,5-trimethyl-2-methylidenehexanoate?
The IUPAC name of ethyl 4,4,5-trimethyl-2-methylidenehexanoate (CID 11367626) is ethyl 4,4,5-trimethyl-2-methylidenehexanoate.
What is the SMILES notation for ethyl 4,4,5-trimethyl-2-methylidenehexanoate?
The canonical SMILES for ethyl 4,4,5-trimethyl-2-methylidenehexanoate is C=C(CC(C)(C)C(C)C)C(=O)OCC.
What is the InChIKey of ethyl 4,4,5-trimethyl-2-methylidenehexanoate?
The InChIKey is PTQJCBLPLWPDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-7-14-11(13)10(4)8-12(5,6)9(2)3/h9H,4,7-8H2,1-3,5-6H3.
What are the key properties of ethyl 4,4,5-trimethyl-2-methylidenehexanoate?
ethyl 4,4,5-trimethyl-2-methylidenehexanoate has a molecular weight of 198.31 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4,5-trimethyl-2-methylidenehexanoate is sourced from PubChem (CID 11367626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).