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

C12H22O3 — CID 11458559

IUPAC(E)-5-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-2-en-1-ol
SMILESC[C@H]1COC(C)(C)O[C@@H]1CC/C=C/CO
InChIInChI=1S/C12H22O3/c1-10-9-14-12(2,3)15-11(10)7-5-4-6-8-13/h4,6,10-11,13H,5,7-9H2,1-3H3/b6-4+/t10-,11+/m0/s1
InChIKeyQEKDQLRLGAUXEI-XDFYEUQUSA-N
MW214.30 g/mol
LogP2.10
Rot. Bonds4

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

(E)-5-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-2-en-1-ol (PubChem CID 11458559) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is (E)-5-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-2-en-1-ol.

Molecular Properties

Compound Name(E)-5-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-2-en-1-ol
PubChem CID11458559
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name(E)-5-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-2-en-1-ol
SMILESC[C@H]1COC(C)(C)O[C@@H]1CC/C=C/CO
InChIInChI=1S/C12H22O3/c1-10-9-14-12(2,3)15-11(10)7-5-4-6-8-13/h4,6,10-11,13H,5,7-9H2,1-3H3/b6-4+/t10-,11+/m0/s1
InChIKeyQEKDQLRLGAUXEI-XDFYEUQUSA-N
XLogP2.10
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-en-1-ol?
The IUPAC name of (E)-5-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-2-en-1-ol (CID 11458559) is (E)-5-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-2-en-1-ol.
What is the SMILES notation for (E)-5-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-2-en-1-ol?
The canonical SMILES for (E)-5-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-2-en-1-ol is C[C@H]1COC(C)(C)O[C@@H]1CC/C=C/CO.
What is the InChIKey of (E)-5-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-2-en-1-ol?
The InChIKey is QEKDQLRLGAUXEI-XDFYEUQUSA-N. The full InChI is InChI=1S/C12H22O3/c1-10-9-14-12(2,3)15-11(10)7-5-4-6-8-13/h4,6,10-11,13H,5,7-9H2,1-3H3/b6-4+/t10-,11+/m0/s1.
What are the key properties of (E)-5-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-2-en-1-ol?
(E)-5-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-2-en-1-ol has a molecular weight of 214.30 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 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-en-1-ol is sourced from PubChem (CID 11458559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).