ethyl 4,4-dimethyl-1-propanoyl-3-prop-1-en-2-ylcyclohexane-1-carboxylate

C17H28O3 — CID 101426464

IUPACethyl 4,4-dimethyl-1-propanoyl-3-prop-1-en-2-ylcyclohexane-1-carboxylate
SMILESC=C(C)C1CC(C(=O)CC)(C(=O)OCC)CCC1(C)C
InChIInChI=1S/C17H28O3/c1-7-14(18)17(15(19)20-8-2)10-9-16(5,6)13(11-17)12(3)4/h13H,3,7-11H2,1-2,4-6H3
InChIKeyVVYMBFKHJSPHSV-UHFFFAOYSA-N
MW280.41 g/mol
LogP3.92
Rot. Bonds5

About ethyl 4,4-dimethyl-1-propanoyl-3-prop-1-en-2-ylcyclohexane-1-carboxylate

ethyl 4,4-dimethyl-1-propanoyl-3-prop-1-en-2-ylcyclohexane-1-carboxylate (PubChem CID 101426464) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is ethyl 4,4-dimethyl-1-propanoyl-3-prop-1-en-2-ylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4,4-dimethyl-1-propanoyl-3-prop-1-en-2-ylcyclohexane-1-carboxylate
PubChem CID101426464
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Nameethyl 4,4-dimethyl-1-propanoyl-3-prop-1-en-2-ylcyclohexane-1-carboxylate
SMILESC=C(C)C1CC(C(=O)CC)(C(=O)OCC)CCC1(C)C
InChIInChI=1S/C17H28O3/c1-7-14(18)17(15(19)20-8-2)10-9-16(5,6)13(11-17)12(3)4/h13H,3,7-11H2,1-2,4-6H3
InChIKeyVVYMBFKHJSPHSV-UHFFFAOYSA-N
XLogP3.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,4-dimethyl-1-propanoyl-3-prop-1-en-2-ylcyclohexane-1-carboxylate?
The IUPAC name of ethyl 4,4-dimethyl-1-propanoyl-3-prop-1-en-2-ylcyclohexane-1-carboxylate (CID 101426464) is ethyl 4,4-dimethyl-1-propanoyl-3-prop-1-en-2-ylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4,4-dimethyl-1-propanoyl-3-prop-1-en-2-ylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4,4-dimethyl-1-propanoyl-3-prop-1-en-2-ylcyclohexane-1-carboxylate is C=C(C)C1CC(C(=O)CC)(C(=O)OCC)CCC1(C)C.
What is the InChIKey of ethyl 4,4-dimethyl-1-propanoyl-3-prop-1-en-2-ylcyclohexane-1-carboxylate?
The InChIKey is VVYMBFKHJSPHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3/c1-7-14(18)17(15(19)20-8-2)10-9-16(5,6)13(11-17)12(3)4/h13H,3,7-11H2,1-2,4-6H3.
What are the key properties of ethyl 4,4-dimethyl-1-propanoyl-3-prop-1-en-2-ylcyclohexane-1-carboxylate?
ethyl 4,4-dimethyl-1-propanoyl-3-prop-1-en-2-ylcyclohexane-1-carboxylate has a molecular weight of 280.41 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4-dimethyl-1-propanoyl-3-prop-1-en-2-ylcyclohexane-1-carboxylate is sourced from PubChem (CID 101426464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).