ethyl (Z)-5,5-dimethyl-4-oxododec-2-enoate

C16H28O3 — CID 155010829

IUPACethyl (Z)-5,5-dimethyl-4-oxododec-2-enoate
SMILESCCCCCCCC(C)(C)C(=O)/C=C\C(=O)OCC
InChIInChI=1S/C16H28O3/c1-5-7-8-9-10-13-16(3,4)14(17)11-12-15(18)19-6-2/h11-12H,5-10,13H2,1-4H3/b12-11-
InChIKeyLOEGHVADSMUBNN-QXMHVHEDSA-N
MW268.40 g/mol
LogP4.06
Rot. Bonds10

About ethyl (Z)-5,5-dimethyl-4-oxododec-2-enoate

ethyl (Z)-5,5-dimethyl-4-oxododec-2-enoate (PubChem CID 155010829) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is ethyl (Z)-5,5-dimethyl-4-oxododec-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-5,5-dimethyl-4-oxododec-2-enoate
PubChem CID155010829
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Nameethyl (Z)-5,5-dimethyl-4-oxododec-2-enoate
SMILESCCCCCCCC(C)(C)C(=O)/C=C\C(=O)OCC
InChIInChI=1S/C16H28O3/c1-5-7-8-9-10-13-16(3,4)14(17)11-12-15(18)19-6-2/h11-12H,5-10,13H2,1-4H3/b12-11-
InChIKeyLOEGHVADSMUBNN-QXMHVHEDSA-N
XLogP4.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (Z)-5,5-dimethyl-4-oxododec-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-5,5-dimethyl-4-oxododec-2-enoate?
The IUPAC name of ethyl (Z)-5,5-dimethyl-4-oxododec-2-enoate (CID 155010829) is ethyl (Z)-5,5-dimethyl-4-oxododec-2-enoate.
What is the SMILES notation for ethyl (Z)-5,5-dimethyl-4-oxododec-2-enoate?
The canonical SMILES for ethyl (Z)-5,5-dimethyl-4-oxododec-2-enoate is CCCCCCCC(C)(C)C(=O)/C=C\C(=O)OCC.
What is the InChIKey of ethyl (Z)-5,5-dimethyl-4-oxododec-2-enoate?
The InChIKey is LOEGHVADSMUBNN-QXMHVHEDSA-N. The full InChI is InChI=1S/C16H28O3/c1-5-7-8-9-10-13-16(3,4)14(17)11-12-15(18)19-6-2/h11-12H,5-10,13H2,1-4H3/b12-11-.
What are the key properties of ethyl (Z)-5,5-dimethyl-4-oxododec-2-enoate?
ethyl (Z)-5,5-dimethyl-4-oxododec-2-enoate has a molecular weight of 268.40 g/mol, XLogP of 4.06, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-5,5-dimethyl-4-oxododec-2-enoate is sourced from PubChem (CID 155010829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).