6-[(E)-14-hydroxytetradec-1-enyl]-2,2-dimethyl-1,3-dioxin-4-one

C20H34O4 — CID 11688660

IUPAC6-[(E)-14-hydroxytetradec-1-enyl]-2,2-dimethyl-1,3-dioxin-4-one
SMILESCC1(C)OC(=O)C=C(/C=C/CCCCCCCCCCCCO)O1
InChIInChI=1S/C20H34O4/c1-20(2)23-18(17-19(22)24-20)15-13-11-9-7-5-3-4-6-8-10-12-14-16-21/h13,15,17,21H,3-12,14,16H2,1-2H3/b15-13+
InChIKeyYEXMISQPOXWHNH-FYWRMAATSA-N
MW338.49 g/mol
LogP5.02
Rot. Bonds13

About 6-[(E)-14-hydroxytetradec-1-enyl]-2,2-dimethyl-1,3-dioxin-4-one

6-[(E)-14-hydroxytetradec-1-enyl]-2,2-dimethyl-1,3-dioxin-4-one (PubChem CID 11688660) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is 6-[(E)-14-hydroxytetradec-1-enyl]-2,2-dimethyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name6-[(E)-14-hydroxytetradec-1-enyl]-2,2-dimethyl-1,3-dioxin-4-one
PubChem CID11688660
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name6-[(E)-14-hydroxytetradec-1-enyl]-2,2-dimethyl-1,3-dioxin-4-one
SMILESCC1(C)OC(=O)C=C(/C=C/CCCCCCCCCCCCO)O1
InChIInChI=1S/C20H34O4/c1-20(2)23-18(17-19(22)24-20)15-13-11-9-7-5-3-4-6-8-10-12-14-16-21/h13,15,17,21H,3-12,14,16H2,1-2H3/b15-13+
InChIKeyYEXMISQPOXWHNH-FYWRMAATSA-N
XLogP5.02
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.49
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-14-hydroxytetradec-1-enyl]-2,2-dimethyl-1,3-dioxin-4-one?
The IUPAC name of 6-[(E)-14-hydroxytetradec-1-enyl]-2,2-dimethyl-1,3-dioxin-4-one (CID 11688660) is 6-[(E)-14-hydroxytetradec-1-enyl]-2,2-dimethyl-1,3-dioxin-4-one.
What is the SMILES notation for 6-[(E)-14-hydroxytetradec-1-enyl]-2,2-dimethyl-1,3-dioxin-4-one?
The canonical SMILES for 6-[(E)-14-hydroxytetradec-1-enyl]-2,2-dimethyl-1,3-dioxin-4-one is CC1(C)OC(=O)C=C(/C=C/CCCCCCCCCCCCO)O1.
What is the InChIKey of 6-[(E)-14-hydroxytetradec-1-enyl]-2,2-dimethyl-1,3-dioxin-4-one?
The InChIKey is YEXMISQPOXWHNH-FYWRMAATSA-N. The full InChI is InChI=1S/C20H34O4/c1-20(2)23-18(17-19(22)24-20)15-13-11-9-7-5-3-4-6-8-10-12-14-16-21/h13,15,17,21H,3-12,14,16H2,1-2H3/b15-13+.
What are the key properties of 6-[(E)-14-hydroxytetradec-1-enyl]-2,2-dimethyl-1,3-dioxin-4-one?
6-[(E)-14-hydroxytetradec-1-enyl]-2,2-dimethyl-1,3-dioxin-4-one has a molecular weight of 338.49 g/mol, XLogP of 5.02, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-14-hydroxytetradec-1-enyl]-2,2-dimethyl-1,3-dioxin-4-one is sourced from PubChem (CID 11688660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).