6-hydroxy-2,2-dimethyl-5-[(E)-4-prop-2-enoxybut-2-enyl]-1,3-dioxin-4-one

C13H18O5 — CID 102576696

IUPAC6-hydroxy-2,2-dimethyl-5-[(E)-4-prop-2-enoxybut-2-enyl]-1,3-dioxin-4-one
SMILESC=CCOC/C=C/CC1=C(O)OC(C)(C)OC1=O
InChIInChI=1S/C13H18O5/c1-4-8-16-9-6-5-7-10-11(14)17-13(2,3)18-12(10)15/h4-6,14H,1,7-9H2,2-3H3/b6-5+
InChIKeyONROTBLWROEFBH-AATRIKPKSA-N
MW254.28 g/mol
LogP2.21
Rot. Bonds6

About 6-hydroxy-2,2-dimethyl-5-[(E)-4-prop-2-enoxybut-2-enyl]-1,3-dioxin-4-one

6-hydroxy-2,2-dimethyl-5-[(E)-4-prop-2-enoxybut-2-enyl]-1,3-dioxin-4-one (PubChem CID 102576696) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is 6-hydroxy-2,2-dimethyl-5-[(E)-4-prop-2-enoxybut-2-enyl]-1,3-dioxin-4-one.

Molecular Properties

Compound Name6-hydroxy-2,2-dimethyl-5-[(E)-4-prop-2-enoxybut-2-enyl]-1,3-dioxin-4-one
PubChem CID102576696
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name6-hydroxy-2,2-dimethyl-5-[(E)-4-prop-2-enoxybut-2-enyl]-1,3-dioxin-4-one
SMILESC=CCOC/C=C/CC1=C(O)OC(C)(C)OC1=O
InChIInChI=1S/C13H18O5/c1-4-8-16-9-6-5-7-10-11(14)17-13(2,3)18-12(10)15/h4-6,14H,1,7-9H2,2-3H3/b6-5+
InChIKeyONROTBLWROEFBH-AATRIKPKSA-N
XLogP2.21
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,2-Dimethyl-5-(3-methylbut-2-enyl)-6-oxo-1,3-dioxin-4-olate
CID 101130253
(1Z,4E)-1-ethoxy-2-ethoxycarbonyl-6-oxohepta-1,4-dien-1-olate
CID 134861195
carbanide;ethyl (Z,2Z)-2-[ethoxy(hydroxy)methylidene]hex-4-enoate;nickel(2+)
CID 134861249
ethyl (2E)-2-(1-hydroxyethylidene)pent-4-enoate
CID 99118677
Ethyl 2,4-dimethyl-6-oxo-5-prop-2-enylpyran-3-carboxylate
CID 101410525
6-Hydroxy-2,2-dimethyl-5-(2-methyl-6-oxopyran-4-yl)-1,3-dioxin-4-one
CID 58939827
ethyl (E)-3-(6-carboxyoxy-4-oxopyran-3-yl)prop-2-enoate
CID 87669463
4-Methoxybutyl 2-[4-(methoxymethoxy)cyclohexa-2,4-dien-1-ylidene]acetate
CID 90724812
Ethyl 3-(6-carboxyoxy-4-oxopyran-3-yl)prop-2-enoate
CID 91146716
ethenyl (2Z)-2-(1-hydroxyethylidene)pent-4-enoate
CID 129098312
ethyl 2-methyl-4H-pyran-3-carboxylate
CID 141394190
(E)-3-(2,4-dimethyl-5-oxofuran-2-yl)oxyprop-2-enoic acid
CID 155269251

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-2,2-dimethyl-5-[(E)-4-prop-2-enoxybut-2-enyl]-1,3-dioxin-4-one?
The IUPAC name of 6-hydroxy-2,2-dimethyl-5-[(E)-4-prop-2-enoxybut-2-enyl]-1,3-dioxin-4-one (CID 102576696) is 6-hydroxy-2,2-dimethyl-5-[(E)-4-prop-2-enoxybut-2-enyl]-1,3-dioxin-4-one.
What is the SMILES notation for 6-hydroxy-2,2-dimethyl-5-[(E)-4-prop-2-enoxybut-2-enyl]-1,3-dioxin-4-one?
The canonical SMILES for 6-hydroxy-2,2-dimethyl-5-[(E)-4-prop-2-enoxybut-2-enyl]-1,3-dioxin-4-one is C=CCOC/C=C/CC1=C(O)OC(C)(C)OC1=O.
What is the InChIKey of 6-hydroxy-2,2-dimethyl-5-[(E)-4-prop-2-enoxybut-2-enyl]-1,3-dioxin-4-one?
The InChIKey is ONROTBLWROEFBH-AATRIKPKSA-N. The full InChI is InChI=1S/C13H18O5/c1-4-8-16-9-6-5-7-10-11(14)17-13(2,3)18-12(10)15/h4-6,14H,1,7-9H2,2-3H3/b6-5+.
What are the key properties of 6-hydroxy-2,2-dimethyl-5-[(E)-4-prop-2-enoxybut-2-enyl]-1,3-dioxin-4-one?
6-hydroxy-2,2-dimethyl-5-[(E)-4-prop-2-enoxybut-2-enyl]-1,3-dioxin-4-one has a molecular weight of 254.28 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2,2-dimethyl-5-[(E)-4-prop-2-enoxybut-2-enyl]-1,3-dioxin-4-one is sourced from PubChem (CID 102576696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).