ethyl (E)-2,4-dimethylhex-2-enoate

C10H18O2 — CID 12550546

IUPACethyl (E)-2,4-dimethylhex-2-enoate
SMILESCCOC(=O)/C(C)=C/C(C)CC
InChIInChI=1S/C10H18O2/c1-5-8(3)7-9(4)10(11)12-6-2/h7-8H,5-6H2,1-4H3/b9-7+
InChIKeyRERDVRSWGQYAKI-VQHVLOKHSA-N
MW170.25 g/mol
LogP2.54
Rot. Bonds4

About ethyl (E)-2,4-dimethylhex-2-enoate

ethyl (E)-2,4-dimethylhex-2-enoate (PubChem CID 12550546) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is ethyl (E)-2,4-dimethylhex-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2,4-dimethylhex-2-enoate
PubChem CID12550546
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Nameethyl (E)-2,4-dimethylhex-2-enoate
SMILESCCOC(=O)/C(C)=C/C(C)CC
InChIInChI=1S/C10H18O2/c1-5-8(3)7-9(4)10(11)12-6-2/h7-8H,5-6H2,1-4H3/b9-7+
InChIKeyRERDVRSWGQYAKI-VQHVLOKHSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.54
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

ethyl (Z)-2-acetyl-4-methylhex-2-enoate
CID 25137440
ethyl (E)-2,4-dimethylhenicos-2-enoate
CID 5369344
ethyl (Z)-2-fluoro-4-methylhex-2-enoate
CID 24806138
ethyl (E,4S)-2,4-dimethyl-5-oxopent-2-enoate
CID 53392007
azane;ethyl 4-amino-2-methylhex-2-enoate
CID 173072927
ethyl (E,4R)-4-acetyloxy-2-methylpent-2-enoate
CID 10488247
2-methylprop-2-enoyl 2,4-dimethylhex-2-enoate
CID 174410729
pentan-2-yl (E)-2,4-dimethylhex-2-enoate
CID 91749763
ethyl 2-methyl-4-(methylamino)hex-2-enoate
CID 173010838
ethyl (E)-4-(dimethylamino)-2,5-dimethylhex-2-enoate
CID 88573956
ethyl (E,4S,6S)-2,4,6-trimethyltetracos-2-enoate
CID 46177857
ethyl 2-butyl-4-methylhex-2-enoate
CID 123825599

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2,4-dimethylhex-2-enoate?
The IUPAC name of ethyl (E)-2,4-dimethylhex-2-enoate (CID 12550546) is ethyl (E)-2,4-dimethylhex-2-enoate.
What is the SMILES notation for ethyl (E)-2,4-dimethylhex-2-enoate?
The canonical SMILES for ethyl (E)-2,4-dimethylhex-2-enoate is CCOC(=O)/C(C)=C/C(C)CC.
What is the InChIKey of ethyl (E)-2,4-dimethylhex-2-enoate?
The InChIKey is RERDVRSWGQYAKI-VQHVLOKHSA-N. The full InChI is InChI=1S/C10H18O2/c1-5-8(3)7-9(4)10(11)12-6-2/h7-8H,5-6H2,1-4H3/b9-7+.
What are the key properties of ethyl (E)-2,4-dimethylhex-2-enoate?
ethyl (E)-2,4-dimethylhex-2-enoate has a molecular weight of 170.25 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2,4-dimethylhex-2-enoate is sourced from PubChem (CID 12550546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).