6-hydroxy-2,2-dimethyl-5-prop-2-enyl-1,3-dioxin-4-one

C9H12O4 — CID 12015481

IUPAC6-hydroxy-2,2-dimethyl-5-prop-2-enyl-1,3-dioxin-4-one
SMILESC=CCC1=C(O)OC(C)(C)OC1=O
InChIInChI=1S/C9H12O4/c1-4-5-6-7(10)12-9(2,3)13-8(6)11/h4,10H,1,5H2,2-3H3
InChIKeyWPFXSWNVDIXYLC-UHFFFAOYSA-N
MW184.19 g/mol
LogP1.64
Rot. Bonds2

About 6-hydroxy-2,2-dimethyl-5-prop-2-enyl-1,3-dioxin-4-one

6-hydroxy-2,2-dimethyl-5-prop-2-enyl-1,3-dioxin-4-one (PubChem CID 12015481) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 6-hydroxy-2,2-dimethyl-5-prop-2-enyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name6-hydroxy-2,2-dimethyl-5-prop-2-enyl-1,3-dioxin-4-one
PubChem CID12015481
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name6-hydroxy-2,2-dimethyl-5-prop-2-enyl-1,3-dioxin-4-one
SMILESC=CCC1=C(O)OC(C)(C)OC1=O
InChIInChI=1S/C9H12O4/c1-4-5-6-7(10)12-9(2,3)13-8(6)11/h4,10H,1,5H2,2-3H3
InChIKeyWPFXSWNVDIXYLC-UHFFFAOYSA-N
XLogP1.64
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2Z)-2-[hydroxy(methoxy)methylidene]pent-4-enoate
CID 15204813
2,2-Dimethyl-6-oxo-5-prop-2-enyl-1,3-dioxin-4-olate
CID 101130250
2,2-Dimethyl-5-(3-methylbut-2-enyl)-6-oxo-1,3-dioxin-4-olate
CID 101130253
5-Ethenyl-6-hydroxy-2,2-dimethyl-1,3-dioxin-4-one
CID 89212203
(6S)-2-hydroxy-3-methyl-1,5-dioxaspiro[5.5]undeca-2,9-dien-4-one
CID 163697262
6-Hydroxy-2,2-dimethyl-5-(3-methylbut-2-enyl)-1,3-dioxin-4-one
CID 12015485
2,2,6-Trimethyl-5-prop-2-enyl-1,3-dioxin-4-one
CID 15536939
Methyl 2-[hydroxy(methoxy)methylidene]pent-4-enoate
CID 15971214
Ethyl 2-[ethoxy(hydroxy)methylidene]pent-4-enoate
CID 15974215
6-hydroxy-2,2-dimethyl-5-[(E)-4-prop-2-enoxybut-2-enyl]-1,3-dioxin-4-one
CID 102576696
methyl (2E)-2-[hydroxy(methoxy)methylidene]pent-4-enoate
CID 134864089

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-2,2-dimethyl-5-prop-2-enyl-1,3-dioxin-4-one?
The IUPAC name of 6-hydroxy-2,2-dimethyl-5-prop-2-enyl-1,3-dioxin-4-one (CID 12015481) is 6-hydroxy-2,2-dimethyl-5-prop-2-enyl-1,3-dioxin-4-one.
What is the SMILES notation for 6-hydroxy-2,2-dimethyl-5-prop-2-enyl-1,3-dioxin-4-one?
The canonical SMILES for 6-hydroxy-2,2-dimethyl-5-prop-2-enyl-1,3-dioxin-4-one is C=CCC1=C(O)OC(C)(C)OC1=O.
What is the InChIKey of 6-hydroxy-2,2-dimethyl-5-prop-2-enyl-1,3-dioxin-4-one?
The InChIKey is WPFXSWNVDIXYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-4-5-6-7(10)12-9(2,3)13-8(6)11/h4,10H,1,5H2,2-3H3.
What are the key properties of 6-hydroxy-2,2-dimethyl-5-prop-2-enyl-1,3-dioxin-4-one?
6-hydroxy-2,2-dimethyl-5-prop-2-enyl-1,3-dioxin-4-one has a molecular weight of 184.19 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2,2-dimethyl-5-prop-2-enyl-1,3-dioxin-4-one is sourced from PubChem (CID 12015481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).