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

C10H18O3 — CID 134888858

IUPAC(E)-3-[(4S,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]prop-2-en-1-ol
SMILESC[C@@H]1COC(C)(C)O[C@H]1/C=C/CO
InChIInChI=1S/C10H18O3/c1-8-7-12-10(2,3)13-9(8)5-4-6-11/h4-5,8-9,11H,6-7H2,1-3H3/b5-4+/t8-,9+/m1/s1
InChIKeyHNRRUFFPXDLILV-VJIGKBMESA-N
MW186.25 g/mol
LogP1.32
Rot. Bonds2

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

(E)-3-[(4S,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]prop-2-en-1-ol (PubChem CID 134888858) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is (E)-3-[(4S,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]prop-2-en-1-ol.

Molecular Properties

Compound Name(E)-3-[(4S,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]prop-2-en-1-ol
PubChem CID134888858
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name(E)-3-[(4S,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]prop-2-en-1-ol
SMILESC[C@@H]1COC(C)(C)O[C@H]1/C=C/CO
InChIInChI=1S/C10H18O3/c1-8-7-12-10(2,3)13-9(8)5-4-6-11/h4-5,8-9,11H,6-7H2,1-3H3/b5-4+/t8-,9+/m1/s1
InChIKeyHNRRUFFPXDLILV-VJIGKBMESA-N
XLogP1.32
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.32
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)-3-[(4S,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]prop-2-en-1-ol?
The IUPAC name of (E)-3-[(4S,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]prop-2-en-1-ol (CID 134888858) is (E)-3-[(4S,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]prop-2-en-1-ol.
What is the SMILES notation for (E)-3-[(4S,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]prop-2-en-1-ol?
The canonical SMILES for (E)-3-[(4S,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]prop-2-en-1-ol is C[C@@H]1COC(C)(C)O[C@H]1/C=C/CO.
What is the InChIKey of (E)-3-[(4S,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]prop-2-en-1-ol?
The InChIKey is HNRRUFFPXDLILV-VJIGKBMESA-N. The full InChI is InChI=1S/C10H18O3/c1-8-7-12-10(2,3)13-9(8)5-4-6-11/h4-5,8-9,11H,6-7H2,1-3H3/b5-4+/t8-,9+/m1/s1.
What are the key properties of (E)-3-[(4S,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]prop-2-en-1-ol?
(E)-3-[(4S,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]prop-2-en-1-ol has a molecular weight of 186.25 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(4S,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]prop-2-en-1-ol is sourced from PubChem (CID 134888858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).