4-but-3-enyl-2,2-dimethyl-1,3-dioxan-5-one

C10H16O3 — CID 10954212

IUPAC4-but-3-enyl-2,2-dimethyl-1,3-dioxan-5-one
SMILESC=CCCC1OC(C)(C)OCC1=O
InChIInChI=1S/C10H16O3/c1-4-5-6-9-8(11)7-12-10(2,3)13-9/h4,9H,1,5-7H2,2-3H3
InChIKeyLZSDTRPQWYGYRI-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.67
Rot. Bonds3

About 4-but-3-enyl-2,2-dimethyl-1,3-dioxan-5-one

4-but-3-enyl-2,2-dimethyl-1,3-dioxan-5-one (PubChem CID 10954212) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is 4-but-3-enyl-2,2-dimethyl-1,3-dioxan-5-one.

Molecular Properties

Compound Name4-but-3-enyl-2,2-dimethyl-1,3-dioxan-5-one
PubChem CID10954212
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name4-but-3-enyl-2,2-dimethyl-1,3-dioxan-5-one
SMILESC=CCCC1OC(C)(C)OCC1=O
InChIInChI=1S/C10H16O3/c1-4-5-6-9-8(11)7-12-10(2,3)13-9/h4,9H,1,5-7H2,2-3H3
InChIKeyLZSDTRPQWYGYRI-UHFFFAOYSA-N
XLogP1.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4R,6R)-2,2,4-trimethyl-6-prop-2-enyl-1,3-dioxan-5-one
CID 71573570
(4R,6R)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxane-4-carbaldehyde
CID 10749983
(4S)-2,2-dimethyl-4-prop-2-enyl-1,3-dioxan-5-one
CID 14335026
1-(1-Methoxycyclohexyl)oxyhex-5-en-2-one
CID 167047023
(4R,6S)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxane-4-carbaldehyde
CID 10535486
2,2-Dimethyl-4-pent-4-enyl-1,3-dioxan-5-one
CID 10750474
(4S,6S)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxane-4-carbaldehyde
CID 10773842
2,2-Dimethyl-4-prop-2-enyl-1,3-dioxan-5-one
CID 14335025
(4S)-4-but-3-enyl-2,2-dimethyl-1,3-dioxan-5-one
CID 15350446
(4S)-2,2-dimethyl-4-pent-4-enyl-1,3-dioxan-5-one
CID 15350447
(4R,6R)-2,2,4,6-tetramethyl-4-prop-2-enyl-1,3-dioxan-5-one
CID 21609038
(4S)-4-but-3-enyl-2,2-dimethyl-4-prop-2-enyl-1,3-dioxan-5-one
CID 25067993

Frequently Asked Questions

What is the IUPAC name of 4-but-3-enyl-2,2-dimethyl-1,3-dioxan-5-one?
The IUPAC name of 4-but-3-enyl-2,2-dimethyl-1,3-dioxan-5-one (CID 10954212) is 4-but-3-enyl-2,2-dimethyl-1,3-dioxan-5-one.
What is the SMILES notation for 4-but-3-enyl-2,2-dimethyl-1,3-dioxan-5-one?
The canonical SMILES for 4-but-3-enyl-2,2-dimethyl-1,3-dioxan-5-one is C=CCCC1OC(C)(C)OCC1=O.
What is the InChIKey of 4-but-3-enyl-2,2-dimethyl-1,3-dioxan-5-one?
The InChIKey is LZSDTRPQWYGYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-4-5-6-9-8(11)7-12-10(2,3)13-9/h4,9H,1,5-7H2,2-3H3.
What are the key properties of 4-but-3-enyl-2,2-dimethyl-1,3-dioxan-5-one?
4-but-3-enyl-2,2-dimethyl-1,3-dioxan-5-one has a molecular weight of 184.23 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-enyl-2,2-dimethyl-1,3-dioxan-5-one is sourced from PubChem (CID 10954212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).