1-(7-methylcyclohepten-1-yl)prop-2-ynyl 2,2-dimethylpropanoate

C16H24O2 — CID 25216270

IUPAC1-(7-methylcyclohepten-1-yl)prop-2-ynyl 2,2-dimethylpropanoate
SMILESC#CC(OC(=O)C(C)(C)C)C1=CCCCCC1C
InChIInChI=1S/C16H24O2/c1-6-14(18-15(17)16(3,4)5)13-11-9-7-8-10-12(13)2/h1,11-12,14H,7-10H2,2-5H3
InChIKeyMXOKYSVLNOWYAV-UHFFFAOYSA-N
MW248.37 g/mol
LogP3.71
Rot. Bonds2

About 1-(7-methylcyclohepten-1-yl)prop-2-ynyl 2,2-dimethylpropanoate

1-(7-methylcyclohepten-1-yl)prop-2-ynyl 2,2-dimethylpropanoate (PubChem CID 25216270) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 1-(7-methylcyclohepten-1-yl)prop-2-ynyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name1-(7-methylcyclohepten-1-yl)prop-2-ynyl 2,2-dimethylpropanoate
PubChem CID25216270
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name1-(7-methylcyclohepten-1-yl)prop-2-ynyl 2,2-dimethylpropanoate
SMILESC#CC(OC(=O)C(C)(C)C)C1=CCCCCC1C
InChIInChI=1S/C16H24O2/c1-6-14(18-15(17)16(3,4)5)13-11-9-7-8-10-12(13)2/h1,11-12,14H,7-10H2,2-5H3
InChIKeyMXOKYSVLNOWYAV-UHFFFAOYSA-N
XLogP3.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(7-methylcyclohepten-1-yl)prop-2-ynyl 2,2-dimethylpropanoate?
The IUPAC name of 1-(7-methylcyclohepten-1-yl)prop-2-ynyl 2,2-dimethylpropanoate (CID 25216270) is 1-(7-methylcyclohepten-1-yl)prop-2-ynyl 2,2-dimethylpropanoate.
What is the SMILES notation for 1-(7-methylcyclohepten-1-yl)prop-2-ynyl 2,2-dimethylpropanoate?
The canonical SMILES for 1-(7-methylcyclohepten-1-yl)prop-2-ynyl 2,2-dimethylpropanoate is C#CC(OC(=O)C(C)(C)C)C1=CCCCCC1C.
What is the InChIKey of 1-(7-methylcyclohepten-1-yl)prop-2-ynyl 2,2-dimethylpropanoate?
The InChIKey is MXOKYSVLNOWYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-6-14(18-15(17)16(3,4)5)13-11-9-7-8-10-12(13)2/h1,11-12,14H,7-10H2,2-5H3.
What are the key properties of 1-(7-methylcyclohepten-1-yl)prop-2-ynyl 2,2-dimethylpropanoate?
1-(7-methylcyclohepten-1-yl)prop-2-ynyl 2,2-dimethylpropanoate has a molecular weight of 248.37 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-methylcyclohepten-1-yl)prop-2-ynyl 2,2-dimethylpropanoate is sourced from PubChem (CID 25216270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).