(4,5,5-trimethyl-1,3-dioxan-2-ylidene)methanone

C8H12O3 — CID 151099087

IUPAC(4,5,5-trimethyl-1,3-dioxan-2-ylidene)methanone
SMILESCC1OC(=C=O)OCC1(C)C
InChIInChI=1S/C8H12O3/c1-6-8(2,3)5-10-7(4-9)11-6/h6H,5H2,1-3H3
InChIKeyMNSUJUPLSJPUNN-UHFFFAOYSA-N
MW156.18 g/mol
LogP1.12
Rot. Bonds

About (4,5,5-trimethyl-1,3-dioxan-2-ylidene)methanone

(4,5,5-trimethyl-1,3-dioxan-2-ylidene)methanone (PubChem CID 151099087) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is (4,5,5-trimethyl-1,3-dioxan-2-ylidene)methanone.

Molecular Properties

Compound Name(4,5,5-trimethyl-1,3-dioxan-2-ylidene)methanone
PubChem CID151099087
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name(4,5,5-trimethyl-1,3-dioxan-2-ylidene)methanone
SMILESCC1OC(=C=O)OCC1(C)C
InChIInChI=1S/C8H12O3/c1-6-8(2,3)5-10-7(4-9)11-6/h6H,5H2,1-3H3
InChIKeyMNSUJUPLSJPUNN-UHFFFAOYSA-N
XLogP1.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4,5,5-trimethyl-1,3-dioxan-2-ylidene)methanone?
The IUPAC name of (4,5,5-trimethyl-1,3-dioxan-2-ylidene)methanone (CID 151099087) is (4,5,5-trimethyl-1,3-dioxan-2-ylidene)methanone.
What is the SMILES notation for (4,5,5-trimethyl-1,3-dioxan-2-ylidene)methanone?
The canonical SMILES for (4,5,5-trimethyl-1,3-dioxan-2-ylidene)methanone is CC1OC(=C=O)OCC1(C)C.
What is the InChIKey of (4,5,5-trimethyl-1,3-dioxan-2-ylidene)methanone?
The InChIKey is MNSUJUPLSJPUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-6-8(2,3)5-10-7(4-9)11-6/h6H,5H2,1-3H3.
What are the key properties of (4,5,5-trimethyl-1,3-dioxan-2-ylidene)methanone?
(4,5,5-trimethyl-1,3-dioxan-2-ylidene)methanone has a molecular weight of 156.18 g/mol, XLogP of 1.12, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5,5-trimethyl-1,3-dioxan-2-ylidene)methanone is sourced from PubChem (CID 151099087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).