4,5,5-trimethyl-3-methylideneoxan-2-one

C9H14O2 — CID 59460123

IUPAC4,5,5-trimethyl-3-methylideneoxan-2-one
SMILESC=C1C(=O)OCC(C)(C)C1C
InChIInChI=1S/C9H14O2/c1-6-7(2)9(3,4)5-11-8(6)10/h7H,1,5H2,2-4H3
InChIKeyQLPNOLZFHUMFCR-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.76
Rot. Bonds

About 4,5,5-trimethyl-3-methylideneoxan-2-one

4,5,5-trimethyl-3-methylideneoxan-2-one (PubChem CID 59460123) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 4,5,5-trimethyl-3-methylideneoxan-2-one.

Molecular Properties

Compound Name4,5,5-trimethyl-3-methylideneoxan-2-one
PubChem CID59460123
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name4,5,5-trimethyl-3-methylideneoxan-2-one
SMILESC=C1C(=O)OCC(C)(C)C1C
InChIInChI=1S/C9H14O2/c1-6-7(2)9(3,4)5-11-8(6)10/h7H,1,5H2,2-4H3
InChIKeyQLPNOLZFHUMFCR-UHFFFAOYSA-N
XLogP1.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5,5-trimethyl-3-methylideneoxan-2-one?
The IUPAC name of 4,5,5-trimethyl-3-methylideneoxan-2-one (CID 59460123) is 4,5,5-trimethyl-3-methylideneoxan-2-one.
What is the SMILES notation for 4,5,5-trimethyl-3-methylideneoxan-2-one?
The canonical SMILES for 4,5,5-trimethyl-3-methylideneoxan-2-one is C=C1C(=O)OCC(C)(C)C1C.
What is the InChIKey of 4,5,5-trimethyl-3-methylideneoxan-2-one?
The InChIKey is QLPNOLZFHUMFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-6-7(2)9(3,4)5-11-8(6)10/h7H,1,5H2,2-4H3.
What are the key properties of 4,5,5-trimethyl-3-methylideneoxan-2-one?
4,5,5-trimethyl-3-methylideneoxan-2-one has a molecular weight of 154.21 g/mol, XLogP of 1.76, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,5-trimethyl-3-methylideneoxan-2-one is sourced from PubChem (CID 59460123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).