6-hydroxy-2,2-dimethyl-5-pent-4-enyl-1,3-dioxan-4-one

C11H18O4 — CID 101157400

IUPAC6-hydroxy-2,2-dimethyl-5-pent-4-enyl-1,3-dioxan-4-one
SMILESC=CCCCC1C(=O)OC(C)(C)OC1O
InChIInChI=1S/C11H18O4/c1-4-5-6-7-8-9(12)14-11(2,3)15-10(8)13/h4,8-9,12H,1,5-7H2,2-3H3
InChIKeyQLHXAXOLPJKPBS-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.59
Rot. Bonds4

About 6-hydroxy-2,2-dimethyl-5-pent-4-enyl-1,3-dioxan-4-one

6-hydroxy-2,2-dimethyl-5-pent-4-enyl-1,3-dioxan-4-one (PubChem CID 101157400) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is 6-hydroxy-2,2-dimethyl-5-pent-4-enyl-1,3-dioxan-4-one.

Molecular Properties

Compound Name6-hydroxy-2,2-dimethyl-5-pent-4-enyl-1,3-dioxan-4-one
PubChem CID101157400
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name6-hydroxy-2,2-dimethyl-5-pent-4-enyl-1,3-dioxan-4-one
SMILESC=CCCCC1C(=O)OC(C)(C)OC1O
InChIInChI=1S/C11H18O4/c1-4-5-6-7-8-9(12)14-11(2,3)15-10(8)13/h4,8-9,12H,1,5-7H2,2-3H3
InChIKeyQLHXAXOLPJKPBS-UHFFFAOYSA-N
XLogP1.59
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

5-[(E)-6-hydroxyhex-4-enyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 135084382
methyl (2S)-2-[(4R,5S)-2,5-dimethyl-1,3-dioxan-4-yl]pent-4-enoate
CID 58795462
(3R)-3-(oxan-2-yloxy)hept-6-enoic acid
CID 67855725
3-[(2R)-oxan-2-yl]oxyhept-6-enoic acid
CID 67855727
methyl 7-[(4R,5S)-4-hydroxy-2,2-dimethyl-1,3-dioxan-5-yl]hept-5-enoate
CID 70359939
Ethyl 3-hydroxy-2-methylhept-6-enoate
CID 85700288
5-(6-Hydroxyhex-4-enyl)-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 140211197
2,2-Dimethyl-5-pent-4-enyl-1,3-dioxane-4,6-dione
CID 14089278
Manganese;methyl 2-[hydroxy(methoxy)methyl]hept-6-enoate
CID 177498616
6-Hydroxy-2,2-dimethyl-5-pent-4-enyl-1,3-dioxan-4-one;manganese
CID 177566222

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-2,2-dimethyl-5-pent-4-enyl-1,3-dioxan-4-one?
The IUPAC name of 6-hydroxy-2,2-dimethyl-5-pent-4-enyl-1,3-dioxan-4-one (CID 101157400) is 6-hydroxy-2,2-dimethyl-5-pent-4-enyl-1,3-dioxan-4-one.
What is the SMILES notation for 6-hydroxy-2,2-dimethyl-5-pent-4-enyl-1,3-dioxan-4-one?
The canonical SMILES for 6-hydroxy-2,2-dimethyl-5-pent-4-enyl-1,3-dioxan-4-one is C=CCCCC1C(=O)OC(C)(C)OC1O.
What is the InChIKey of 6-hydroxy-2,2-dimethyl-5-pent-4-enyl-1,3-dioxan-4-one?
The InChIKey is QLHXAXOLPJKPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-4-5-6-7-8-9(12)14-11(2,3)15-10(8)13/h4,8-9,12H,1,5-7H2,2-3H3.
What are the key properties of 6-hydroxy-2,2-dimethyl-5-pent-4-enyl-1,3-dioxan-4-one?
6-hydroxy-2,2-dimethyl-5-pent-4-enyl-1,3-dioxan-4-one has a molecular weight of 214.26 g/mol, XLogP of 1.59, 4 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-pent-4-enyl-1,3-dioxan-4-one is sourced from PubChem (CID 101157400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).