2,2,7,7-tetramethyl-5-prop-2-enoxyoctan-4-one

C15H28O2 — CID 59143559

IUPAC2,2,7,7-tetramethyl-5-prop-2-enoxyoctan-4-one
SMILESC=CCOC(CC(C)(C)C)C(=O)CC(C)(C)C
InChIInChI=1S/C15H28O2/c1-8-9-17-13(11-15(5,6)7)12(16)10-14(2,3)4/h8,13H,1,9-11H2,2-7H3
InChIKeyWHFAMMQCTJYXPV-UHFFFAOYSA-N
MW240.39 g/mol
LogP4.00
Rot. Bonds6

About 2,2,7,7-tetramethyl-5-prop-2-enoxyoctan-4-one

2,2,7,7-tetramethyl-5-prop-2-enoxyoctan-4-one (PubChem CID 59143559) has the molecular formula C15H28O2 and a molecular weight of 240.39 g/mol. Its IUPAC name is 2,2,7,7-tetramethyl-5-prop-2-enoxyoctan-4-one.

Molecular Properties

Compound Name2,2,7,7-tetramethyl-5-prop-2-enoxyoctan-4-one
PubChem CID59143559
Molecular FormulaC15H28O2
Molecular Weight240.39 g/mol
Exact Mass240.21
IUPAC Name2,2,7,7-tetramethyl-5-prop-2-enoxyoctan-4-one
SMILESC=CCOC(CC(C)(C)C)C(=O)CC(C)(C)C
InChIInChI=1S/C15H28O2/c1-8-9-17-13(11-15(5,6)7)12(16)10-14(2,3)4/h8,13H,1,9-11H2,2-7H3
InChIKeyWHFAMMQCTJYXPV-UHFFFAOYSA-N
XLogP4.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 54.00
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 2,2,7,7-tetramethyl-5-prop-2-enoxyoctan-4-one?
The IUPAC name of 2,2,7,7-tetramethyl-5-prop-2-enoxyoctan-4-one (CID 59143559) is 2,2,7,7-tetramethyl-5-prop-2-enoxyoctan-4-one.
What is the SMILES notation for 2,2,7,7-tetramethyl-5-prop-2-enoxyoctan-4-one?
The canonical SMILES for 2,2,7,7-tetramethyl-5-prop-2-enoxyoctan-4-one is C=CCOC(CC(C)(C)C)C(=O)CC(C)(C)C.
What is the InChIKey of 2,2,7,7-tetramethyl-5-prop-2-enoxyoctan-4-one?
The InChIKey is WHFAMMQCTJYXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O2/c1-8-9-17-13(11-15(5,6)7)12(16)10-14(2,3)4/h8,13H,1,9-11H2,2-7H3.
What are the key properties of 2,2,7,7-tetramethyl-5-prop-2-enoxyoctan-4-one?
2,2,7,7-tetramethyl-5-prop-2-enoxyoctan-4-one has a molecular weight of 240.39 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,7,7-tetramethyl-5-prop-2-enoxyoctan-4-one is sourced from PubChem (CID 59143559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).