[(Z)-3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enoxy]methanol

C10H18O4 — CID 158794481

IUPAC[(Z)-3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enoxy]methanol
SMILESCC1(C)OCC[C@@H](/C=C\COCO)O1
InChIInChI=1S/C10H18O4/c1-10(2)13-7-5-9(14-10)4-3-6-12-8-11/h3-4,9,11H,5-8H2,1-2H3/b4-3-/t9-/m1/s1
InChIKeyISRQZWSAONBPNJ-ZBJFTSOASA-N
MW202.25 g/mol
LogP1.05
Rot. Bonds4

About [(Z)-3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enoxy]methanol

[(Z)-3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enoxy]methanol (PubChem CID 158794481) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is [(Z)-3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enoxy]methanol.

Molecular Properties

Compound Name[(Z)-3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enoxy]methanol
PubChem CID158794481
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Name[(Z)-3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enoxy]methanol
SMILESCC1(C)OCC[C@@H](/C=C\COCO)O1
InChIInChI=1S/C10H18O4/c1-10(2)13-7-5-9(14-10)4-3-6-12-8-11/h3-4,9,11H,5-8H2,1-2H3/b4-3-/t9-/m1/s1
InChIKeyISRQZWSAONBPNJ-ZBJFTSOASA-N
XLogP1.05
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(Z)-3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enoxy]methanol with MolForge

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Related Compounds

tert-butyl 2-[3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enoxy]acetate
CID 123559592
2,2-dimethyl-1,3-dioxane-4-carbaldehyde
CID 10953638
[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] ethyl carbonate
CID 102039785
2-(2,2-dimethyl-1,3-dioxan-4-yl)ethanol
CID 18471524
4-(3-bromoprop-1-enyl)-2,2-dimethyl-1,3-dioxolane
CID 72828688
[(E)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-enyl]-trimethylsilane
CID 11275935
(4S)-2,2-dimethyl-4-[(E)-pent-1-enyl]-1,3-dioxolane
CID 21178132
(4S)-2,2,4-trimethyl-1,3-dioxane
CID 12587732
(4R)-4-[(E)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-2,2-dimethyl-1,3-dioxolane
CID 11310734
4-(chloromethyl)-2,2-dimethyl-1,3-dioxane
CID 130696615
CID 59376423
CID 59376423
(4S)-4-(chloromethyl)-2,2-dimethyl-1,3-dioxane
CID 174865524

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enoxy]methanol?
The IUPAC name of [(Z)-3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enoxy]methanol (CID 158794481) is [(Z)-3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enoxy]methanol.
What is the SMILES notation for [(Z)-3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enoxy]methanol?
The canonical SMILES for [(Z)-3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enoxy]methanol is CC1(C)OCC[C@@H](/C=C\COCO)O1.
What is the InChIKey of [(Z)-3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enoxy]methanol?
The InChIKey is ISRQZWSAONBPNJ-ZBJFTSOASA-N. The full InChI is InChI=1S/C10H18O4/c1-10(2)13-7-5-9(14-10)4-3-6-12-8-11/h3-4,9,11H,5-8H2,1-2H3/b4-3-/t9-/m1/s1.
What are the key properties of [(Z)-3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enoxy]methanol?
[(Z)-3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enoxy]methanol has a molecular weight of 202.25 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enoxy]methanol is sourced from PubChem (CID 158794481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).