ethyl (E)-2,2-dimethylhex-3-enoate

C10H18O2 — CID 21487406

IUPACethyl (E)-2,2-dimethylhex-3-enoate
SMILESCC/C=C/C(C)(C)C(=O)OCC
InChIInChI=1S/C10H18O2/c1-5-7-8-10(3,4)9(11)12-6-2/h7-8H,5-6H2,1-4H3/b8-7+
InChIKeyAEZHSHKZVBWHPD-BQYQJAHWSA-N
MW170.25 g/mol
LogP2.54
Rot. Bonds4

About ethyl (E)-2,2-dimethylhex-3-enoate

ethyl (E)-2,2-dimethylhex-3-enoate (PubChem CID 21487406) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is ethyl (E)-2,2-dimethylhex-3-enoate.

Molecular Properties

Compound Nameethyl (E)-2,2-dimethylhex-3-enoate
PubChem CID21487406
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Nameethyl (E)-2,2-dimethylhex-3-enoate
SMILESCC/C=C/C(C)(C)C(=O)OCC
InChIInChI=1S/C10H18O2/c1-5-7-8-10(3,4)9(11)12-6-2/h7-8H,5-6H2,1-4H3/b8-7+
InChIKeyAEZHSHKZVBWHPD-BQYQJAHWSA-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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl (E)-2,2-dimethylhex-3-enoate with MolForge

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

Launch Full Analysis

Related Compounds

1-O-ethyl 4-O-prop-2-enyl 2,2,3,3-tetramethylbutanedioate
CID 59122625
ethyl 2,2-dimethyldocosa-4,7,10,13,16,19-hexaenoate
CID 90712434
diethyl 2,2-bis(hex-3-enyl)propanedioate
CID 139700137
ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550
(Z)-2-hydroxy-2-methylhex-3-enamide
CID 146609859
ethyl 2-ethenyl-2,5,5-trimethylhexanoate
CID 102638995
ethyl 2-(2-fluoroethyl)-2-methylbut-3-enoate
CID 102639291
ethyl 2,2,5,6,6-pentamethylhepta-3,4-dienoate
CID 134988396
diethyl 2,2-ditert-butylpropanedioate
CID 141391919
ethyl 2,2-bis(sulfanyl)propanoate
CID 88516276
ethane;ethyl 2-bromo-2-methylpropanoate
CID 142239978
ethyl 2-amino-2-methylpent-4-enoate
CID 10103394

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2,2-dimethylhex-3-enoate?
The IUPAC name of ethyl (E)-2,2-dimethylhex-3-enoate (CID 21487406) is ethyl (E)-2,2-dimethylhex-3-enoate.
What is the SMILES notation for ethyl (E)-2,2-dimethylhex-3-enoate?
The canonical SMILES for ethyl (E)-2,2-dimethylhex-3-enoate is CC/C=C/C(C)(C)C(=O)OCC.
What is the InChIKey of ethyl (E)-2,2-dimethylhex-3-enoate?
The InChIKey is AEZHSHKZVBWHPD-BQYQJAHWSA-N. The full InChI is InChI=1S/C10H18O2/c1-5-7-8-10(3,4)9(11)12-6-2/h7-8H,5-6H2,1-4H3/b8-7+.
What are the key properties of ethyl (E)-2,2-dimethylhex-3-enoate?
ethyl (E)-2,2-dimethylhex-3-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)-2,2-dimethylhex-3-enoate is sourced from PubChem (CID 21487406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).