[(E)-5-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-2-enyl] acetate

C14H24O4 — CID 11253868

IUPAC[(E)-5-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-2-enyl] acetate
SMILESCC(=O)OC/C=C/CC[C@H]1OC(C)(C)OC[C@@H]1C
InChIInChI=1S/C14H24O4/c1-11-10-17-14(3,4)18-13(11)8-6-5-7-9-16-12(2)15/h5,7,11,13H,6,8-10H2,1-4H3/b7-5+/t11-,13+/m0/s1
InChIKeyDZIBAYISQSFHGW-VAFIWLDWSA-N
MW256.34 g/mol
LogP2.67
Rot. Bonds5

About [(E)-5-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-2-enyl] acetate

[(E)-5-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-2-enyl] acetate (PubChem CID 11253868) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is [(E)-5-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-5-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-2-enyl] acetate
PubChem CID11253868
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name[(E)-5-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-2-enyl] acetate
SMILESCC(=O)OC/C=C/CC[C@H]1OC(C)(C)OC[C@@H]1C
InChIInChI=1S/C14H24O4/c1-11-10-17-14(3,4)18-13(11)8-6-5-7-9-16-12(2)15/h5,7,11,13H,6,8-10H2,1-4H3/b7-5+/t11-,13+/m0/s1
InChIKeyDZIBAYISQSFHGW-VAFIWLDWSA-N
XLogP2.67
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-5-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-2-enyl] acetate?
The IUPAC name of [(E)-5-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-2-enyl] acetate (CID 11253868) is [(E)-5-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-2-enyl] acetate.
What is the SMILES notation for [(E)-5-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-2-enyl] acetate?
The canonical SMILES for [(E)-5-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-2-enyl] acetate is CC(=O)OC/C=C/CC[C@H]1OC(C)(C)OC[C@@H]1C.
What is the InChIKey of [(E)-5-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-2-enyl] acetate?
The InChIKey is DZIBAYISQSFHGW-VAFIWLDWSA-N. The full InChI is InChI=1S/C14H24O4/c1-11-10-17-14(3,4)18-13(11)8-6-5-7-9-16-12(2)15/h5,7,11,13H,6,8-10H2,1-4H3/b7-5+/t11-,13+/m0/s1.
What are the key properties of [(E)-5-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-2-enyl] acetate?
[(E)-5-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-2-enyl] acetate has a molecular weight of 256.34 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-2-enyl] acetate is sourced from PubChem (CID 11253868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).