cis-(2R,3S)-3-methyl-2-prop-2-enylcyclobutan-1-one

C8H12O — CID 134987346

IUPACcis-(2R,3S)-3-methyl-2-prop-2-enylcyclobutan-1-one
SMILESC=CC[C@H]1C(=O)C[C@@H]1C
InChIInChI=1S/C8H12O/c1-3-4-7-6(2)5-8(7)9/h3,6-7H,1,4-5H2,2H3/t6-,7+/m0/s1
InChIKeyMHCHKOPSNDNMRL-NKWVEPMBSA-N
MW124.18 g/mol
LogP1.79
Rot. Bonds2

About cis-(2R,3S)-3-methyl-2-prop-2-enylcyclobutan-1-one

cis-(2R,3S)-3-methyl-2-prop-2-enylcyclobutan-1-one (PubChem CID 134987346) has the molecular formula C8H12O and a molecular weight of 124.18 g/mol. Its IUPAC name is cis-(2R,3S)-3-methyl-2-prop-2-enylcyclobutan-1-one.

Molecular Properties

Compound Namecis-(2R,3S)-3-methyl-2-prop-2-enylcyclobutan-1-one
PubChem CID134987346
Molecular FormulaC8H12O
Molecular Weight124.18 g/mol
Exact Mass124.09
IUPAC Namecis-(2R,3S)-3-methyl-2-prop-2-enylcyclobutan-1-one
SMILESC=CC[C@H]1C(=O)C[C@@H]1C
InChIInChI=1S/C8H12O/c1-3-4-7-6(2)5-8(7)9/h3,6-7H,1,4-5H2,2H3/t6-,7+/m0/s1
InChIKeyMHCHKOPSNDNMRL-NKWVEPMBSA-N
XLogP1.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.18
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 cis-(2R,3S)-3-methyl-2-prop-2-enylcyclobutan-1-one?
The IUPAC name of cis-(2R,3S)-3-methyl-2-prop-2-enylcyclobutan-1-one (CID 134987346) is cis-(2R,3S)-3-methyl-2-prop-2-enylcyclobutan-1-one.
What is the SMILES notation for cis-(2R,3S)-3-methyl-2-prop-2-enylcyclobutan-1-one?
The canonical SMILES for cis-(2R,3S)-3-methyl-2-prop-2-enylcyclobutan-1-one is C=CC[C@H]1C(=O)C[C@@H]1C.
What is the InChIKey of cis-(2R,3S)-3-methyl-2-prop-2-enylcyclobutan-1-one?
The InChIKey is MHCHKOPSNDNMRL-NKWVEPMBSA-N. The full InChI is InChI=1S/C8H12O/c1-3-4-7-6(2)5-8(7)9/h3,6-7H,1,4-5H2,2H3/t6-,7+/m0/s1.
What are the key properties of cis-(2R,3S)-3-methyl-2-prop-2-enylcyclobutan-1-one?
cis-(2R,3S)-3-methyl-2-prop-2-enylcyclobutan-1-one has a molecular weight of 124.18 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2R,3S)-3-methyl-2-prop-2-enylcyclobutan-1-one is sourced from PubChem (CID 134987346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).