[(1S)-3-ethenyl-2,4,4-trimethylcyclohex-2-en-1-yl] but-2-ynoate

C15H20O2 — CID 11053499

IUPAC[(1S)-3-ethenyl-2,4,4-trimethylcyclohex-2-en-1-yl] but-2-ynoate
SMILESC=CC1=C(C)[C@@H](OC(=O)C#CC)CCC1(C)C
InChIInChI=1S/C15H20O2/c1-6-8-14(16)17-13-9-10-15(4,5)12(7-2)11(13)3/h7,13H,2,9-10H2,1,3-5H3/t13-/m0/s1
InChIKeyNCGZWBWOCFUPCN-ZDUSSCGKSA-N
MW232.32 g/mol
LogP3.24
Rot. Bonds2

About [(1S)-3-ethenyl-2,4,4-trimethylcyclohex-2-en-1-yl] but-2-ynoate

[(1S)-3-ethenyl-2,4,4-trimethylcyclohex-2-en-1-yl] but-2-ynoate (PubChem CID 11053499) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is [(1S)-3-ethenyl-2,4,4-trimethylcyclohex-2-en-1-yl] but-2-ynoate.

Molecular Properties

Compound Name[(1S)-3-ethenyl-2,4,4-trimethylcyclohex-2-en-1-yl] but-2-ynoate
PubChem CID11053499
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name[(1S)-3-ethenyl-2,4,4-trimethylcyclohex-2-en-1-yl] but-2-ynoate
SMILESC=CC1=C(C)[C@@H](OC(=O)C#CC)CCC1(C)C
InChIInChI=1S/C15H20O2/c1-6-8-14(16)17-13-9-10-15(4,5)12(7-2)11(13)3/h7,13H,2,9-10H2,1,3-5H3/t13-/m0/s1
InChIKeyNCGZWBWOCFUPCN-ZDUSSCGKSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

beta-Ionyl acetate
CID 90720
beta-Ionyl acetate, (E)-
CID 5797328
1-Penten-3-ol, 1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, 3-acetate
CID 6450542
3-Buten-2-ol, 3-methyl-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, 2-acetate
CID 6441874
4-Hydroxy-all-trans-retinyl acetate
CID 131769827
(E)-2,4,4-Trimethyl-3-(3-oxobut-1-en-1-yl)cyclohex-2-en-1-yl acetate
CID 14830634
(3,5,5-Trimethylcyclohex-2-en-1-yl) acetate
CID 10976128
4-Methyl-6-[(1e,3e)-2-methyl-4-(2,6,6-tri-methylcyclohex-1-en-1-yl)buta-1,3-dien-1-yl]-5,6-dihydro-2h-pyran-2-one
CID 11483439
4-Methoxy Retinoic Acid
CID 46782171
2,4,4-Trimethyl-2-cyclohexen-1-ol acetate
CID 10607507
[(E)-5-(4-acetyloxy-2,6,6-trimethylcyclohexen-1-yl)-3-methylpent-2-en-4-ynyl] acetate
CID 14192533
3aMethyla5a(2,6,6atrimethylcyclohexa1aena1ayl)pentaa2,4adiena1ayl acetate
CID 73097224

Frequently Asked Questions

What is the IUPAC name of [(1S)-3-ethenyl-2,4,4-trimethylcyclohex-2-en-1-yl] but-2-ynoate?
The IUPAC name of [(1S)-3-ethenyl-2,4,4-trimethylcyclohex-2-en-1-yl] but-2-ynoate (CID 11053499) is [(1S)-3-ethenyl-2,4,4-trimethylcyclohex-2-en-1-yl] but-2-ynoate.
What is the SMILES notation for [(1S)-3-ethenyl-2,4,4-trimethylcyclohex-2-en-1-yl] but-2-ynoate?
The canonical SMILES for [(1S)-3-ethenyl-2,4,4-trimethylcyclohex-2-en-1-yl] but-2-ynoate is C=CC1=C(C)[C@@H](OC(=O)C#CC)CCC1(C)C.
What is the InChIKey of [(1S)-3-ethenyl-2,4,4-trimethylcyclohex-2-en-1-yl] but-2-ynoate?
The InChIKey is NCGZWBWOCFUPCN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H20O2/c1-6-8-14(16)17-13-9-10-15(4,5)12(7-2)11(13)3/h7,13H,2,9-10H2,1,3-5H3/t13-/m0/s1.
What are the key properties of [(1S)-3-ethenyl-2,4,4-trimethylcyclohex-2-en-1-yl] but-2-ynoate?
[(1S)-3-ethenyl-2,4,4-trimethylcyclohex-2-en-1-yl] but-2-ynoate has a molecular weight of 232.32 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-3-ethenyl-2,4,4-trimethylcyclohex-2-en-1-yl] but-2-ynoate is sourced from PubChem (CID 11053499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).