1-[(1S,2S)-1,2-dimethyl-2-prop-1-en-2-ylcyclobutyl]-4,4-dimethylpent-1-yn-3-one

C16H24O — CID 102173343

IUPAC1-[(1S,2S)-1,2-dimethyl-2-prop-1-en-2-ylcyclobutyl]-4,4-dimethylpent-1-yn-3-one
SMILESC=C(C)[C@]1(C)CC[C@@]1(C)C#CC(=O)C(C)(C)C
InChIInChI=1S/C16H24O/c1-12(2)16(7)11-10-15(16,6)9-8-13(17)14(3,4)5/h1,10-11H2,2-7H3/t15-,16+/m1/s1
InChIKeyPRIHEVJHYCRTHP-CVEARBPZSA-N
MW232.37 g/mol
LogP3.99
Rot. Bonds1

About 1-[(1S,2S)-1,2-dimethyl-2-prop-1-en-2-ylcyclobutyl]-4,4-dimethylpent-1-yn-3-one

1-[(1S,2S)-1,2-dimethyl-2-prop-1-en-2-ylcyclobutyl]-4,4-dimethylpent-1-yn-3-one (PubChem CID 102173343) has the molecular formula C16H24O and a molecular weight of 232.37 g/mol. Its IUPAC name is 1-[(1S,2S)-1,2-dimethyl-2-prop-1-en-2-ylcyclobutyl]-4,4-dimethylpent-1-yn-3-one.

Molecular Properties

Compound Name1-[(1S,2S)-1,2-dimethyl-2-prop-1-en-2-ylcyclobutyl]-4,4-dimethylpent-1-yn-3-one
PubChem CID102173343
Molecular FormulaC16H24O
Molecular Weight232.37 g/mol
Exact Mass232.18
IUPAC Name1-[(1S,2S)-1,2-dimethyl-2-prop-1-en-2-ylcyclobutyl]-4,4-dimethylpent-1-yn-3-one
SMILESC=C(C)[C@]1(C)CC[C@@]1(C)C#CC(=O)C(C)(C)C
InChIInChI=1S/C16H24O/c1-12(2)16(7)11-10-15(16,6)9-8-13(17)14(3,4)5/h1,10-11H2,2-7H3/t15-,16+/m1/s1
InChIKeyPRIHEVJHYCRTHP-CVEARBPZSA-N
XLogP3.99
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.37
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-1,2-dimethyl-2-prop-1-en-2-ylcyclobutyl]-4,4-dimethylpent-1-yn-3-one?
The IUPAC name of 1-[(1S,2S)-1,2-dimethyl-2-prop-1-en-2-ylcyclobutyl]-4,4-dimethylpent-1-yn-3-one (CID 102173343) is 1-[(1S,2S)-1,2-dimethyl-2-prop-1-en-2-ylcyclobutyl]-4,4-dimethylpent-1-yn-3-one.
What is the SMILES notation for 1-[(1S,2S)-1,2-dimethyl-2-prop-1-en-2-ylcyclobutyl]-4,4-dimethylpent-1-yn-3-one?
The canonical SMILES for 1-[(1S,2S)-1,2-dimethyl-2-prop-1-en-2-ylcyclobutyl]-4,4-dimethylpent-1-yn-3-one is C=C(C)[C@]1(C)CC[C@@]1(C)C#CC(=O)C(C)(C)C.
What is the InChIKey of 1-[(1S,2S)-1,2-dimethyl-2-prop-1-en-2-ylcyclobutyl]-4,4-dimethylpent-1-yn-3-one?
The InChIKey is PRIHEVJHYCRTHP-CVEARBPZSA-N. The full InChI is InChI=1S/C16H24O/c1-12(2)16(7)11-10-15(16,6)9-8-13(17)14(3,4)5/h1,10-11H2,2-7H3/t15-,16+/m1/s1.
What are the key properties of 1-[(1S,2S)-1,2-dimethyl-2-prop-1-en-2-ylcyclobutyl]-4,4-dimethylpent-1-yn-3-one?
1-[(1S,2S)-1,2-dimethyl-2-prop-1-en-2-ylcyclobutyl]-4,4-dimethylpent-1-yn-3-one has a molecular weight of 232.37 g/mol, XLogP of 3.99, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-1,2-dimethyl-2-prop-1-en-2-ylcyclobutyl]-4,4-dimethylpent-1-yn-3-one is sourced from PubChem (CID 102173343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).