(2-ethyl-3,5-dimethylcyclohex-3-en-1-yl) 2-methylbutanoate

C15H26O2 — CID 123408529

IUPAC(2-ethyl-3,5-dimethylcyclohex-3-en-1-yl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CC(C)C=C(C)C1CC
InChIInChI=1S/C15H26O2/c1-6-11(4)15(16)17-14-9-10(3)8-12(5)13(14)7-2/h8,10-11,13-14H,6-7,9H2,1-5H3
InChIKeyLHAXJPTZMJJUSK-UHFFFAOYSA-N
MW238.37 g/mol
LogP3.96
Rot. Bonds4

About (2-ethyl-3,5-dimethylcyclohex-3-en-1-yl) 2-methylbutanoate

(2-ethyl-3,5-dimethylcyclohex-3-en-1-yl) 2-methylbutanoate (PubChem CID 123408529) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is (2-ethyl-3,5-dimethylcyclohex-3-en-1-yl) 2-methylbutanoate.

Molecular Properties

Compound Name(2-ethyl-3,5-dimethylcyclohex-3-en-1-yl) 2-methylbutanoate
PubChem CID123408529
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name(2-ethyl-3,5-dimethylcyclohex-3-en-1-yl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CC(C)C=C(C)C1CC
InChIInChI=1S/C15H26O2/c1-6-11(4)15(16)17-14-9-10(3)8-12(5)13(14)7-2/h8,10-11,13-14H,6-7,9H2,1-5H3
InChIKeyLHAXJPTZMJJUSK-UHFFFAOYSA-N
XLogP3.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2-ethyl-3,5-dimethylcyclohex-3-en-1-yl) 2-methylbutanoate 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

(3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate;ethane
CID 173200428
[(1S,3R,7R)-3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 70955976
[(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-(3-methylbutyl)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 155247170
[2-[1-[(4-hydroxy-6-oxooxan-2-yl)methoxy]-2-methylbut-3-enyl]-3,5-dimethylcyclohex-3-en-1-yl] 2-methylbutanoate
CID 142940362
[(1S,7S,8S,8aR)-8-(3,3-dimethylbutyl)-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 59365096
[2,4-bis(3-hydroxypentan-3-yl)cyclopentyl] 2-methylbutanoate
CID 121423028
[(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2R)-2-methylbutanoate
CID 15883076
[(1S,3S,7S,8S,8aR)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 10740129
[3,7-dimethyl-8-(3,5,7-trihydroxyheptyl)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
CID 20678451
(3S)-6-[(3R,7S)-3,7-dimethyl-1-[(2S)-2-methylbutanoyl]oxyspiro[2,3,7,8a-tetrahydro-1H-naphthalene-8,2'-cyclopropane]-1'-yl]-3-hydroxyhexanoic acid
CID 143206807
[(1S,3R)-8-[2-[(1R)-3-hydroxy-5-oxocyclohexyl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
CID 70858902
(5R)-7-[(2S,6S,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dimethylheptanoic acid
CID 58633667

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-3,5-dimethylcyclohex-3-en-1-yl) 2-methylbutanoate?
The IUPAC name of (2-ethyl-3,5-dimethylcyclohex-3-en-1-yl) 2-methylbutanoate (CID 123408529) is (2-ethyl-3,5-dimethylcyclohex-3-en-1-yl) 2-methylbutanoate.
What is the SMILES notation for (2-ethyl-3,5-dimethylcyclohex-3-en-1-yl) 2-methylbutanoate?
The canonical SMILES for (2-ethyl-3,5-dimethylcyclohex-3-en-1-yl) 2-methylbutanoate is CCC(C)C(=O)OC1CC(C)C=C(C)C1CC.
What is the InChIKey of (2-ethyl-3,5-dimethylcyclohex-3-en-1-yl) 2-methylbutanoate?
The InChIKey is LHAXJPTZMJJUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O2/c1-6-11(4)15(16)17-14-9-10(3)8-12(5)13(14)7-2/h8,10-11,13-14H,6-7,9H2,1-5H3.
What are the key properties of (2-ethyl-3,5-dimethylcyclohex-3-en-1-yl) 2-methylbutanoate?
(2-ethyl-3,5-dimethylcyclohex-3-en-1-yl) 2-methylbutanoate has a molecular weight of 238.37 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-3,5-dimethylcyclohex-3-en-1-yl) 2-methylbutanoate is sourced from PubChem (CID 123408529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).