[(2S)-1-cyclohexylbut-3-en-2-yl] 3-methylbutanoate

C15H26O2 — CID 14261112

IUPAC[(2S)-1-cyclohexylbut-3-en-2-yl] 3-methylbutanoate
SMILESC=C[C@H](CC1CCCCC1)OC(=O)CC(C)C
InChIInChI=1S/C15H26O2/c1-4-14(17-15(16)10-12(2)3)11-13-8-6-5-7-9-13/h4,12-14H,1,5-11H2,2-3H3/t14-/m1/s1
InChIKeyUYLJRQJIDRHBJF-CQSZACIVSA-N
MW238.37 g/mol
LogP4.10
Rot. Bonds6

About [(2S)-1-cyclohexylbut-3-en-2-yl] 3-methylbutanoate

[(2S)-1-cyclohexylbut-3-en-2-yl] 3-methylbutanoate (PubChem CID 14261112) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is [(2S)-1-cyclohexylbut-3-en-2-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[(2S)-1-cyclohexylbut-3-en-2-yl] 3-methylbutanoate
PubChem CID14261112
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name[(2S)-1-cyclohexylbut-3-en-2-yl] 3-methylbutanoate
SMILESC=C[C@H](CC1CCCCC1)OC(=O)CC(C)C
InChIInChI=1S/C15H26O2/c1-4-14(17-15(16)10-12(2)3)11-13-8-6-5-7-9-13/h4,12-14H,1,5-11H2,2-3H3/t14-/m1/s1
InChIKeyUYLJRQJIDRHBJF-CQSZACIVSA-N
XLogP4.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-cyclohexylbut-3-en-2-yl] 3-methylbutanoate?
The IUPAC name of [(2S)-1-cyclohexylbut-3-en-2-yl] 3-methylbutanoate (CID 14261112) is [(2S)-1-cyclohexylbut-3-en-2-yl] 3-methylbutanoate.
What is the SMILES notation for [(2S)-1-cyclohexylbut-3-en-2-yl] 3-methylbutanoate?
The canonical SMILES for [(2S)-1-cyclohexylbut-3-en-2-yl] 3-methylbutanoate is C=C[C@H](CC1CCCCC1)OC(=O)CC(C)C.
What is the InChIKey of [(2S)-1-cyclohexylbut-3-en-2-yl] 3-methylbutanoate?
The InChIKey is UYLJRQJIDRHBJF-CQSZACIVSA-N. The full InChI is InChI=1S/C15H26O2/c1-4-14(17-15(16)10-12(2)3)11-13-8-6-5-7-9-13/h4,12-14H,1,5-11H2,2-3H3/t14-/m1/s1.
What are the key properties of [(2S)-1-cyclohexylbut-3-en-2-yl] 3-methylbutanoate?
[(2S)-1-cyclohexylbut-3-en-2-yl] 3-methylbutanoate has a molecular weight of 238.37 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-cyclohexylbut-3-en-2-yl] 3-methylbutanoate is sourced from PubChem (CID 14261112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).