ethyl 3,4-dimethylhept-2-enoate

C11H20O2 — CID 123957528

IUPACethyl 3,4-dimethylhept-2-enoate
SMILESCCCC(C)C(C)=CC(=O)OCC
InChIInChI=1S/C11H20O2/c1-5-7-9(3)10(4)8-11(12)13-6-2/h8-9H,5-7H2,1-4H3
InChIKeyDDILSTCDLRUCMQ-UHFFFAOYSA-N
MW184.28 g/mol
LogP2.93
Rot. Bonds5

About ethyl 3,4-dimethylhept-2-enoate

ethyl 3,4-dimethylhept-2-enoate (PubChem CID 123957528) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is ethyl 3,4-dimethylhept-2-enoate.

Molecular Properties

Compound Nameethyl 3,4-dimethylhept-2-enoate
PubChem CID123957528
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Nameethyl 3,4-dimethylhept-2-enoate
SMILESCCCC(C)C(C)=CC(=O)OCC
InChIInChI=1S/C11H20O2/c1-5-7-9(3)10(4)8-11(12)13-6-2/h8-9H,5-7H2,1-4H3
InChIKeyDDILSTCDLRUCMQ-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

3-methylbutyl 3,4-dimethylhept-2-enoate
CID 123480664
ethyl (2Z)-3,4,7-trimethylocta-2,6-dienoate
CID 14526716
(E)-4,5-dimethyloct-3-en-2-one
CID 87291379
ethyl (Z,4R)-4-fluoro-3-methylpent-2-enoate
CID 51777340
ethyl (Z,5R)-3-amino-5-methyloct-2-enoate
CID 56839612
CID 59042173
CID 59042173
ethyl (2E,4S,7S)-4-fluoro-3,7,11-trimethyldodeca-2,10-dienoate
CID 92533833
ethyl (Z)-3-acetamido-4,5-dimethyloct-2-enoate
CID 87936846
ethyl (2E,4E)-3-ethoxy-5-methyl-6-oxohepta-2,4-dienoate
CID 13463404
ethyl 3-hydroxybut-2-enoate
CID 54692957
ethyl (E)-3-amino-4-methylpent-2-enoate
CID 11579171
ethyl 3-hydroxy-4-methylpent-2-enoate
CID 71406966

Frequently Asked Questions

What is the IUPAC name of ethyl 3,4-dimethylhept-2-enoate?
The IUPAC name of ethyl 3,4-dimethylhept-2-enoate (CID 123957528) is ethyl 3,4-dimethylhept-2-enoate.
What is the SMILES notation for ethyl 3,4-dimethylhept-2-enoate?
The canonical SMILES for ethyl 3,4-dimethylhept-2-enoate is CCCC(C)C(C)=CC(=O)OCC.
What is the InChIKey of ethyl 3,4-dimethylhept-2-enoate?
The InChIKey is DDILSTCDLRUCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-5-7-9(3)10(4)8-11(12)13-6-2/h8-9H,5-7H2,1-4H3.
What are the key properties of ethyl 3,4-dimethylhept-2-enoate?
ethyl 3,4-dimethylhept-2-enoate 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 3,4-dimethylhept-2-enoate is sourced from PubChem (CID 123957528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).