tert-butyl 2-[(1S)-2-methylidene-3-prop-2-enylcycloheptyl]acetate

C17H28O2 — CID 134167868

IUPACtert-butyl 2-[(1S)-2-methylidene-3-prop-2-enylcycloheptyl]acetate
SMILESC=CCC1CCCC[C@@H](CC(=O)OC(C)(C)C)C1=C
InChIInChI=1S/C17H28O2/c1-6-9-14-10-7-8-11-15(13(14)2)12-16(18)19-17(3,4)5/h6,14-15H,1-2,7-12H2,3-5H3/t14?,15-/m0/s1
InChIKeyBWQNCPHHAAIUBJ-LOACHALJSA-N
MW264.41 g/mol
LogP4.66
Rot. Bonds4

About tert-butyl 2-[(1S)-2-methylidene-3-prop-2-enylcycloheptyl]acetate

tert-butyl 2-[(1S)-2-methylidene-3-prop-2-enylcycloheptyl]acetate (PubChem CID 134167868) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is tert-butyl 2-[(1S)-2-methylidene-3-prop-2-enylcycloheptyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1S)-2-methylidene-3-prop-2-enylcycloheptyl]acetate
PubChem CID134167868
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Nametert-butyl 2-[(1S)-2-methylidene-3-prop-2-enylcycloheptyl]acetate
SMILESC=CCC1CCCC[C@@H](CC(=O)OC(C)(C)C)C1=C
InChIInChI=1S/C17H28O2/c1-6-9-14-10-7-8-11-15(13(14)2)12-16(18)19-17(3,4)5/h6,14-15H,1-2,7-12H2,3-5H3/t14?,15-/m0/s1
InChIKeyBWQNCPHHAAIUBJ-LOACHALJSA-N
XLogP4.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.66
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 tert-butyl 2-[(1S)-2-methylidene-3-prop-2-enylcycloheptyl]acetate?
The IUPAC name of tert-butyl 2-[(1S)-2-methylidene-3-prop-2-enylcycloheptyl]acetate (CID 134167868) is tert-butyl 2-[(1S)-2-methylidene-3-prop-2-enylcycloheptyl]acetate.
What is the SMILES notation for tert-butyl 2-[(1S)-2-methylidene-3-prop-2-enylcycloheptyl]acetate?
The canonical SMILES for tert-butyl 2-[(1S)-2-methylidene-3-prop-2-enylcycloheptyl]acetate is C=CCC1CCCC[C@@H](CC(=O)OC(C)(C)C)C1=C.
What is the InChIKey of tert-butyl 2-[(1S)-2-methylidene-3-prop-2-enylcycloheptyl]acetate?
The InChIKey is BWQNCPHHAAIUBJ-LOACHALJSA-N. The full InChI is InChI=1S/C17H28O2/c1-6-9-14-10-7-8-11-15(13(14)2)12-16(18)19-17(3,4)5/h6,14-15H,1-2,7-12H2,3-5H3/t14?,15-/m0/s1.
What are the key properties of tert-butyl 2-[(1S)-2-methylidene-3-prop-2-enylcycloheptyl]acetate?
tert-butyl 2-[(1S)-2-methylidene-3-prop-2-enylcycloheptyl]acetate has a molecular weight of 264.41 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1S)-2-methylidene-3-prop-2-enylcycloheptyl]acetate is sourced from PubChem (CID 134167868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).