ethyl (2E)-4,4-dimethylhepta-2,6-dienoate

C11H18O2 — CID 87921619

IUPACethyl (2E)-4,4-dimethylhepta-2,6-dienoate
SMILESC=CCC(C)(C)/C=C/C(=O)OCC
InChIInChI=1S/C11H18O2/c1-5-8-11(3,4)9-7-10(12)13-6-2/h5,7,9H,1,6,8H2,2-4H3/b9-7+
InChIKeyXRLZSYHJURYFIB-VQHVLOKHSA-N
MW182.26 g/mol
LogP2.71
Rot. Bonds5

About ethyl (2E)-4,4-dimethylhepta-2,6-dienoate

ethyl (2E)-4,4-dimethylhepta-2,6-dienoate (PubChem CID 87921619) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is ethyl (2E)-4,4-dimethylhepta-2,6-dienoate.

Molecular Properties

Compound Nameethyl (2E)-4,4-dimethylhepta-2,6-dienoate
PubChem CID87921619
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Nameethyl (2E)-4,4-dimethylhepta-2,6-dienoate
SMILESC=CCC(C)(C)/C=C/C(=O)OCC
InChIInChI=1S/C11H18O2/c1-5-8-11(3,4)9-7-10(12)13-6-2/h5,7,9H,1,6,8H2,2-4H3/b9-7+
InChIKeyXRLZSYHJURYFIB-VQHVLOKHSA-N
XLogP2.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-4,4-dimethylhepta-2,6-dienoate?
The IUPAC name of ethyl (2E)-4,4-dimethylhepta-2,6-dienoate (CID 87921619) is ethyl (2E)-4,4-dimethylhepta-2,6-dienoate.
What is the SMILES notation for ethyl (2E)-4,4-dimethylhepta-2,6-dienoate?
The canonical SMILES for ethyl (2E)-4,4-dimethylhepta-2,6-dienoate is C=CCC(C)(C)/C=C/C(=O)OCC.
What is the InChIKey of ethyl (2E)-4,4-dimethylhepta-2,6-dienoate?
The InChIKey is XRLZSYHJURYFIB-VQHVLOKHSA-N. The full InChI is InChI=1S/C11H18O2/c1-5-8-11(3,4)9-7-10(12)13-6-2/h5,7,9H,1,6,8H2,2-4H3/b9-7+.
What are the key properties of ethyl (2E)-4,4-dimethylhepta-2,6-dienoate?
ethyl (2E)-4,4-dimethylhepta-2,6-dienoate has a molecular weight of 182.26 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-4,4-dimethylhepta-2,6-dienoate is sourced from PubChem (CID 87921619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).