[(1R,2S)-2-(3-methylbut-2-enoxy)cyclohexyl] 3-methylbut-2-enoate

C16H26O3 — CID 175045543

IUPAC[(1R,2S)-2-(3-methylbut-2-enoxy)cyclohexyl] 3-methylbut-2-enoate
SMILESCC(C)=CCO[C@H]1CCCC[C@H]1OC(=O)C=C(C)C
InChIInChI=1S/C16H26O3/c1-12(2)9-10-18-14-7-5-6-8-15(14)19-16(17)11-13(3)4/h9,11,14-15H,5-8,10H2,1-4H3/t14-,15+/m0/s1
InChIKeyFJIXSMHDKMBMKY-LSDHHAIUSA-N
MW266.38 g/mol
LogP3.79
Rot. Bonds5

About [(1R,2S)-2-(3-methylbut-2-enoxy)cyclohexyl] 3-methylbut-2-enoate

[(1R,2S)-2-(3-methylbut-2-enoxy)cyclohexyl] 3-methylbut-2-enoate (PubChem CID 175045543) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is [(1R,2S)-2-(3-methylbut-2-enoxy)cyclohexyl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[(1R,2S)-2-(3-methylbut-2-enoxy)cyclohexyl] 3-methylbut-2-enoate
PubChem CID175045543
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name[(1R,2S)-2-(3-methylbut-2-enoxy)cyclohexyl] 3-methylbut-2-enoate
SMILESCC(C)=CCO[C@H]1CCCC[C@H]1OC(=O)C=C(C)C
InChIInChI=1S/C16H26O3/c1-12(2)9-10-18-14-7-5-6-8-15(14)19-16(17)11-13(3)4/h9,11,14-15H,5-8,10H2,1-4H3/t14-,15+/m0/s1
InChIKeyFJIXSMHDKMBMKY-LSDHHAIUSA-N
XLogP3.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-(3-methylbut-2-enoxy)cyclohexyl] 3-methylbut-2-enoate?
The IUPAC name of [(1R,2S)-2-(3-methylbut-2-enoxy)cyclohexyl] 3-methylbut-2-enoate (CID 175045543) is [(1R,2S)-2-(3-methylbut-2-enoxy)cyclohexyl] 3-methylbut-2-enoate.
What is the SMILES notation for [(1R,2S)-2-(3-methylbut-2-enoxy)cyclohexyl] 3-methylbut-2-enoate?
The canonical SMILES for [(1R,2S)-2-(3-methylbut-2-enoxy)cyclohexyl] 3-methylbut-2-enoate is CC(C)=CCO[C@H]1CCCC[C@H]1OC(=O)C=C(C)C.
What is the InChIKey of [(1R,2S)-2-(3-methylbut-2-enoxy)cyclohexyl] 3-methylbut-2-enoate?
The InChIKey is FJIXSMHDKMBMKY-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H26O3/c1-12(2)9-10-18-14-7-5-6-8-15(14)19-16(17)11-13(3)4/h9,11,14-15H,5-8,10H2,1-4H3/t14-,15+/m0/s1.
What are the key properties of [(1R,2S)-2-(3-methylbut-2-enoxy)cyclohexyl] 3-methylbut-2-enoate?
[(1R,2S)-2-(3-methylbut-2-enoxy)cyclohexyl] 3-methylbut-2-enoate has a molecular weight of 266.38 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-(3-methylbut-2-enoxy)cyclohexyl] 3-methylbut-2-enoate is sourced from PubChem (CID 175045543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).