(3E)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]oxan-2-one

C11H16O4 — CID 10081900

IUPAC(3E)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]oxan-2-one
SMILESCC1(C)OC[C@H](/C=C2\CCCOC2=O)O1
InChIInChI=1S/C11H16O4/c1-11(2)14-7-9(15-11)6-8-4-3-5-13-10(8)12/h6,9H,3-5,7H2,1-2H3/b8-6+/t9-/m0/s1
InChIKeyJNIJNTYQTVLOLA-ORZBULNSSA-N
MW212.24 g/mol
LogP1.40
Rot. Bonds1

About (3E)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]oxan-2-one

(3E)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]oxan-2-one (PubChem CID 10081900) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is (3E)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]oxan-2-one.

Molecular Properties

Compound Name(3E)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]oxan-2-one
PubChem CID10081900
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name(3E)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]oxan-2-one
SMILESCC1(C)OC[C@H](/C=C2\CCCOC2=O)O1
InChIInChI=1S/C11H16O4/c1-11(2)14-7-9(15-11)6-8-4-3-5-13-10(8)12/h6,9H,3-5,7H2,1-2H3/b8-6+/t9-/m0/s1
InChIKeyJNIJNTYQTVLOLA-ORZBULNSSA-N
XLogP1.40
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3E)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]oxan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(S,E)-ethyl 3-(2,2-diMethyl-1,3-dioxolan-4-yl)-2-Methylacrylate
CID 11095961
Repbgwqgpxxiej-fnorwqnlsa-
CID 50936969
(2s,3s)-3,6-Dihydro-6-oxo-2-{(1e)-2-[(4s,5s)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethenyl}-2h-pyran-3-yl (2e)-2-methylbut-2-enoate
CID 15087886
methyl (E)-3-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-2-methylprop-2-enoate
CID 102452388
ethyl (E)-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)but-2-enoate
CID 121006347
dimethyl (2E)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]butanedioate
CID 134859692
(2S)-5-(4-methylpent-3-enyl)-2-[(E)-5-(5-oxo-2H-furan-4-yl)pent-2-en-2-yl]-2,3-dihydropyran-6-one
CID 162843439
ethyl (5E)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-6-oxoheptanoate
CID 10850616
methyl (E)-3-(5,8-dioxaspiro[3.4]octan-3-yl)-2-methylprop-2-enoate
CID 14686723
ethyl (E)-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]but-2-enoate
CID 121003693
methyl (E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enoate
CID 10856492
(R,E)-ethyl 3-(2,2-diMethyl-1,3-dioxolan-4-yl)-2-Methylacrylate
CID 10976819

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]oxan-2-one?
The IUPAC name of (3E)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]oxan-2-one (CID 10081900) is (3E)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]oxan-2-one.
What is the SMILES notation for (3E)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]oxan-2-one?
The canonical SMILES for (3E)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]oxan-2-one is CC1(C)OC[C@H](/C=C2\CCCOC2=O)O1.
What is the InChIKey of (3E)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]oxan-2-one?
The InChIKey is JNIJNTYQTVLOLA-ORZBULNSSA-N. The full InChI is InChI=1S/C11H16O4/c1-11(2)14-7-9(15-11)6-8-4-3-5-13-10(8)12/h6,9H,3-5,7H2,1-2H3/b8-6+/t9-/m0/s1.
What are the key properties of (3E)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]oxan-2-one?
(3E)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]oxan-2-one has a molecular weight of 212.24 g/mol, XLogP of 1.40, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]oxan-2-one is sourced from PubChem (CID 10081900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).