(E)-4-[(2S)-6,6-dimethyl-1,4-dioxan-2-yl]but-2-en-1-ol

C10H18O3 — CID 121451524

IUPAC(E)-4-[(2S)-6,6-dimethyl-1,4-dioxan-2-yl]but-2-en-1-ol
SMILESCC1(C)COC[C@H](C/C=C/CO)O1
InChIInChI=1S/C10H18O3/c1-10(2)8-12-7-9(13-10)5-3-4-6-11/h3-4,9,11H,5-8H2,1-2H3/b4-3+/t9-/m0/s1
InChIKeyDSUXDPFLZKBBLH-NWALNABHSA-N
MW186.25 g/mol
LogP1.12
Rot. Bonds3

About (E)-4-[(2S)-6,6-dimethyl-1,4-dioxan-2-yl]but-2-en-1-ol

(E)-4-[(2S)-6,6-dimethyl-1,4-dioxan-2-yl]but-2-en-1-ol (PubChem CID 121451524) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is (E)-4-[(2S)-6,6-dimethyl-1,4-dioxan-2-yl]but-2-en-1-ol.

Molecular Properties

Compound Name(E)-4-[(2S)-6,6-dimethyl-1,4-dioxan-2-yl]but-2-en-1-ol
PubChem CID121451524
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name(E)-4-[(2S)-6,6-dimethyl-1,4-dioxan-2-yl]but-2-en-1-ol
SMILESCC1(C)COC[C@H](C/C=C/CO)O1
InChIInChI=1S/C10H18O3/c1-10(2)8-12-7-9(13-10)5-3-4-6-11/h3-4,9,11H,5-8H2,1-2H3/b4-3+/t9-/m0/s1
InChIKeyDSUXDPFLZKBBLH-NWALNABHSA-N
XLogP1.12
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.12
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)-4-[(2S)-6,6-dimethyl-1,4-dioxan-2-yl]but-2-en-1-ol?
The IUPAC name of (E)-4-[(2S)-6,6-dimethyl-1,4-dioxan-2-yl]but-2-en-1-ol (CID 121451524) is (E)-4-[(2S)-6,6-dimethyl-1,4-dioxan-2-yl]but-2-en-1-ol.
What is the SMILES notation for (E)-4-[(2S)-6,6-dimethyl-1,4-dioxan-2-yl]but-2-en-1-ol?
The canonical SMILES for (E)-4-[(2S)-6,6-dimethyl-1,4-dioxan-2-yl]but-2-en-1-ol is CC1(C)COC[C@H](C/C=C/CO)O1.
What is the InChIKey of (E)-4-[(2S)-6,6-dimethyl-1,4-dioxan-2-yl]but-2-en-1-ol?
The InChIKey is DSUXDPFLZKBBLH-NWALNABHSA-N. The full InChI is InChI=1S/C10H18O3/c1-10(2)8-12-7-9(13-10)5-3-4-6-11/h3-4,9,11H,5-8H2,1-2H3/b4-3+/t9-/m0/s1.
What are the key properties of (E)-4-[(2S)-6,6-dimethyl-1,4-dioxan-2-yl]but-2-en-1-ol?
(E)-4-[(2S)-6,6-dimethyl-1,4-dioxan-2-yl]but-2-en-1-ol has a molecular weight of 186.25 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(2S)-6,6-dimethyl-1,4-dioxan-2-yl]but-2-en-1-ol is sourced from PubChem (CID 121451524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).