ethyl (E)-4-(5-methyl-2-propan-2-ylcyclohexyl)oxybut-2-enoate

C16H28O3 — CID 80545661

IUPACethyl (E)-4-(5-methyl-2-propan-2-ylcyclohexyl)oxybut-2-enoate
SMILESCCOC(=O)/C=C/COC1CC(C)CCC1C(C)C
InChIInChI=1S/C16H28O3/c1-5-18-16(17)7-6-10-19-15-11-13(4)8-9-14(15)12(2)3/h6-7,12-15H,5,8-11H2,1-4H3/b7-6+
InChIKeyGHVOOKRCYABOMV-VOTSOKGWSA-N
MW268.40 g/mol
LogP3.58
Rot. Bonds6

About ethyl (E)-4-(5-methyl-2-propan-2-ylcyclohexyl)oxybut-2-enoate

ethyl (E)-4-(5-methyl-2-propan-2-ylcyclohexyl)oxybut-2-enoate (PubChem CID 80545661) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is ethyl (E)-4-(5-methyl-2-propan-2-ylcyclohexyl)oxybut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(5-methyl-2-propan-2-ylcyclohexyl)oxybut-2-enoate
PubChem CID80545661
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Nameethyl (E)-4-(5-methyl-2-propan-2-ylcyclohexyl)oxybut-2-enoate
SMILESCCOC(=O)/C=C/COC1CC(C)CCC1C(C)C
InChIInChI=1S/C16H28O3/c1-5-18-16(17)7-6-10-19-15-11-13(4)8-9-14(15)12(2)3/h6-7,12-15H,5,8-11H2,1-4H3/b7-6+
InChIKeyGHVOOKRCYABOMV-VOTSOKGWSA-N
XLogP3.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (E)-4-(5-methyl-2-propan-2-ylcyclohexyl)oxybut-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

Related Compounds

(1S,2R,4R)-2-ethoxy-4-methyl-1-propan-2-ylcyclohexane
CID 11086237
2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetamide
CID 68536872
ethyl (2R)-2-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]oxypropanoate
CID 11023446
2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl chloride
CID 12543931
2-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetic acid
CID 25277154
4-methyl-1-propan-2-yl-2-propoxycyclohexane
CID 54499043
3-methyl-1-[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxybutan-2-one
CID 130410144
2-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetate
CID 7164421
butyl 2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetate
CID 63416740
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] but-2-enoate
CID 71371222
1-O-ethyl 5-O-(5-methyl-2-propan-2-ylcyclohexyl) 2,4-diacetyl-3-methylpentanedioate
CID 2750823
(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl 2,2-dimethylbutanoate
CID 58937638

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(5-methyl-2-propan-2-ylcyclohexyl)oxybut-2-enoate?
The IUPAC name of ethyl (E)-4-(5-methyl-2-propan-2-ylcyclohexyl)oxybut-2-enoate (CID 80545661) is ethyl (E)-4-(5-methyl-2-propan-2-ylcyclohexyl)oxybut-2-enoate.
What is the SMILES notation for ethyl (E)-4-(5-methyl-2-propan-2-ylcyclohexyl)oxybut-2-enoate?
The canonical SMILES for ethyl (E)-4-(5-methyl-2-propan-2-ylcyclohexyl)oxybut-2-enoate is CCOC(=O)/C=C/COC1CC(C)CCC1C(C)C.
What is the InChIKey of ethyl (E)-4-(5-methyl-2-propan-2-ylcyclohexyl)oxybut-2-enoate?
The InChIKey is GHVOOKRCYABOMV-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H28O3/c1-5-18-16(17)7-6-10-19-15-11-13(4)8-9-14(15)12(2)3/h6-7,12-15H,5,8-11H2,1-4H3/b7-6+.
What are the key properties of ethyl (E)-4-(5-methyl-2-propan-2-ylcyclohexyl)oxybut-2-enoate?
ethyl (E)-4-(5-methyl-2-propan-2-ylcyclohexyl)oxybut-2-enoate has a molecular weight of 268.40 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(5-methyl-2-propan-2-ylcyclohexyl)oxybut-2-enoate is sourced from PubChem (CID 80545661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).