methyl 2-[(1S,3S)-2,2-dimethyl-3-prop-1-en-2-ylcyclobutyl]acetate

C12H20O2 — CID 155766062

IUPACmethyl 2-[(1S,3S)-2,2-dimethyl-3-prop-1-en-2-ylcyclobutyl]acetate
SMILESC=C(C)[C@@H]1C[C@@H](CC(=O)OC)C1(C)C
InChIInChI=1S/C12H20O2/c1-8(2)10-6-9(12(10,3)4)7-11(13)14-5/h9-10H,1,6-7H2,2-5H3/t9-,10-/m0/s1
InChIKeyXKIQBVCVRFIFHX-UWVGGRQHSA-N
MW196.29 g/mol
LogP2.79
Rot. Bonds3

About methyl 2-[(1S,3S)-2,2-dimethyl-3-prop-1-en-2-ylcyclobutyl]acetate

methyl 2-[(1S,3S)-2,2-dimethyl-3-prop-1-en-2-ylcyclobutyl]acetate (PubChem CID 155766062) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is methyl 2-[(1S,3S)-2,2-dimethyl-3-prop-1-en-2-ylcyclobutyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,3S)-2,2-dimethyl-3-prop-1-en-2-ylcyclobutyl]acetate
PubChem CID155766062
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Namemethyl 2-[(1S,3S)-2,2-dimethyl-3-prop-1-en-2-ylcyclobutyl]acetate
SMILESC=C(C)[C@@H]1C[C@@H](CC(=O)OC)C1(C)C
InChIInChI=1S/C12H20O2/c1-8(2)10-6-9(12(10,3)4)7-11(13)14-5/h9-10H,1,6-7H2,2-5H3/t9-,10-/m0/s1
InChIKeyXKIQBVCVRFIFHX-UWVGGRQHSA-N
XLogP2.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.79
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 methyl 2-[(1S,3S)-2,2-dimethyl-3-prop-1-en-2-ylcyclobutyl]acetate?
The IUPAC name of methyl 2-[(1S,3S)-2,2-dimethyl-3-prop-1-en-2-ylcyclobutyl]acetate (CID 155766062) is methyl 2-[(1S,3S)-2,2-dimethyl-3-prop-1-en-2-ylcyclobutyl]acetate.
What is the SMILES notation for methyl 2-[(1S,3S)-2,2-dimethyl-3-prop-1-en-2-ylcyclobutyl]acetate?
The canonical SMILES for methyl 2-[(1S,3S)-2,2-dimethyl-3-prop-1-en-2-ylcyclobutyl]acetate is C=C(C)[C@@H]1C[C@@H](CC(=O)OC)C1(C)C.
What is the InChIKey of methyl 2-[(1S,3S)-2,2-dimethyl-3-prop-1-en-2-ylcyclobutyl]acetate?
The InChIKey is XKIQBVCVRFIFHX-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H20O2/c1-8(2)10-6-9(12(10,3)4)7-11(13)14-5/h9-10H,1,6-7H2,2-5H3/t9-,10-/m0/s1.
What are the key properties of methyl 2-[(1S,3S)-2,2-dimethyl-3-prop-1-en-2-ylcyclobutyl]acetate?
methyl 2-[(1S,3S)-2,2-dimethyl-3-prop-1-en-2-ylcyclobutyl]acetate has a molecular weight of 196.29 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,3S)-2,2-dimethyl-3-prop-1-en-2-ylcyclobutyl]acetate is sourced from PubChem (CID 155766062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).