ethyl 4-[2-(3,3-dimethylcyclohexyl)ethoxy]-4-methylpent-2-enoate

C18H32O3 — CID 91124585

IUPACethyl 4-[2-(3,3-dimethylcyclohexyl)ethoxy]-4-methylpent-2-enoate
SMILESCCOC(=O)C=CC(C)(C)OCCC1CCCC(C)(C)C1
InChIInChI=1S/C18H32O3/c1-6-20-16(19)9-12-18(4,5)21-13-10-15-8-7-11-17(2,3)14-15/h9,12,15H,6-8,10-11,13-14H2,1-5H3
InChIKeyDKXLDECKDYOLTM-UHFFFAOYSA-N
MW296.45 g/mol
LogP4.51
Rot. Bonds7

About ethyl 4-[2-(3,3-dimethylcyclohexyl)ethoxy]-4-methylpent-2-enoate

ethyl 4-[2-(3,3-dimethylcyclohexyl)ethoxy]-4-methylpent-2-enoate (PubChem CID 91124585) has the molecular formula C18H32O3 and a molecular weight of 296.45 g/mol. Its IUPAC name is ethyl 4-[2-(3,3-dimethylcyclohexyl)ethoxy]-4-methylpent-2-enoate.

Molecular Properties

Compound Nameethyl 4-[2-(3,3-dimethylcyclohexyl)ethoxy]-4-methylpent-2-enoate
PubChem CID91124585
Molecular FormulaC18H32O3
Molecular Weight296.45 g/mol
Exact Mass296.24
IUPAC Nameethyl 4-[2-(3,3-dimethylcyclohexyl)ethoxy]-4-methylpent-2-enoate
SMILESCCOC(=O)C=CC(C)(C)OCCC1CCCC(C)(C)C1
InChIInChI=1S/C18H32O3/c1-6-20-16(19)9-12-18(4,5)21-13-10-15-8-7-11-17(2,3)14-15/h9,12,15H,6-8,10-11,13-14H2,1-5H3
InChIKeyDKXLDECKDYOLTM-UHFFFAOYSA-N
XLogP4.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 4-[2-(3,3-dimethylcyclohexyl)ethoxy]-4-methylpent-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

ethyl 4-amino-4-methylpent-2-enoate
CID 175544882
ethyl 2-amino-2-(3,3-dimethylcyclohexyl)acetate
CID 142620521
ethyl 3-[(6S)-2,2,6-trimethylcyclohexyl]prop-2-enoate
CID 54446922
(3,3-dimethylcyclohexyl)methanol
CID 14034040
ethyl (E)-3-(2,2,6,6-tetramethylcyclohexyl)prop-2-enoate
CID 140559738
ethyl 5-hydroxy-4,4-dimethylpent-2-enoate
CID 54252815
2-(tert-butylamino)-1-(3,3-dimethylcyclohexyl)-4,4-dimethylpentan-3-one
CID 22972943
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl (E)-3-[(1S,2R,6S,7S,9S)-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-10-methylidene-7-tricyclo[5.2.1.01,6]decanyl]prop-2-enoate
CID 101439747
ethyl 3-cyclobutylprop-2-enoate
CID 54090850
ethyl 2-(4,4-dimethylcyclohexyl)acetate
CID 23001036
2-(3,3-dimethylcyclohexyl)oxycarbonyl-2-methylbutanoic acid
CID 172793348

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(3,3-dimethylcyclohexyl)ethoxy]-4-methylpent-2-enoate?
The IUPAC name of ethyl 4-[2-(3,3-dimethylcyclohexyl)ethoxy]-4-methylpent-2-enoate (CID 91124585) is ethyl 4-[2-(3,3-dimethylcyclohexyl)ethoxy]-4-methylpent-2-enoate.
What is the SMILES notation for ethyl 4-[2-(3,3-dimethylcyclohexyl)ethoxy]-4-methylpent-2-enoate?
The canonical SMILES for ethyl 4-[2-(3,3-dimethylcyclohexyl)ethoxy]-4-methylpent-2-enoate is CCOC(=O)C=CC(C)(C)OCCC1CCCC(C)(C)C1.
What is the InChIKey of ethyl 4-[2-(3,3-dimethylcyclohexyl)ethoxy]-4-methylpent-2-enoate?
The InChIKey is DKXLDECKDYOLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O3/c1-6-20-16(19)9-12-18(4,5)21-13-10-15-8-7-11-17(2,3)14-15/h9,12,15H,6-8,10-11,13-14H2,1-5H3.
What are the key properties of ethyl 4-[2-(3,3-dimethylcyclohexyl)ethoxy]-4-methylpent-2-enoate?
ethyl 4-[2-(3,3-dimethylcyclohexyl)ethoxy]-4-methylpent-2-enoate has a molecular weight of 296.45 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(3,3-dimethylcyclohexyl)ethoxy]-4-methylpent-2-enoate is sourced from PubChem (CID 91124585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).