2-(5-methyl-2-prop-1-enyl-5-propyl-1,3-dioxan-2-yl)ethanol

C13H24O3 — CID 54040296

IUPAC2-(5-methyl-2-prop-1-enyl-5-propyl-1,3-dioxan-2-yl)ethanol
SMILESCC=CC1(CCO)OCC(C)(CCC)CO1
InChIInChI=1S/C13H24O3/c1-4-6-12(3)10-15-13(7-5-2,8-9-14)16-11-12/h5,7,14H,4,6,8-11H2,1-3H3
InChIKeyLLVKTXDZRZARAY-UHFFFAOYSA-N
MW228.33 g/mol
LogP2.49
Rot. Bonds5

About 2-(5-methyl-2-prop-1-enyl-5-propyl-1,3-dioxan-2-yl)ethanol

2-(5-methyl-2-prop-1-enyl-5-propyl-1,3-dioxan-2-yl)ethanol (PubChem CID 54040296) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is 2-(5-methyl-2-prop-1-enyl-5-propyl-1,3-dioxan-2-yl)ethanol.

Molecular Properties

Compound Name2-(5-methyl-2-prop-1-enyl-5-propyl-1,3-dioxan-2-yl)ethanol
PubChem CID54040296
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name2-(5-methyl-2-prop-1-enyl-5-propyl-1,3-dioxan-2-yl)ethanol
SMILESCC=CC1(CCO)OCC(C)(CCC)CO1
InChIInChI=1S/C13H24O3/c1-4-6-12(3)10-15-13(7-5-2,8-9-14)16-11-12/h5,7,14H,4,6,8-11H2,1-3H3
InChIKeyLLVKTXDZRZARAY-UHFFFAOYSA-N
XLogP2.49
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.49
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 2-(5-methyl-2-prop-1-enyl-5-propyl-1,3-dioxan-2-yl)ethanol?
The IUPAC name of 2-(5-methyl-2-prop-1-enyl-5-propyl-1,3-dioxan-2-yl)ethanol (CID 54040296) is 2-(5-methyl-2-prop-1-enyl-5-propyl-1,3-dioxan-2-yl)ethanol.
What is the SMILES notation for 2-(5-methyl-2-prop-1-enyl-5-propyl-1,3-dioxan-2-yl)ethanol?
The canonical SMILES for 2-(5-methyl-2-prop-1-enyl-5-propyl-1,3-dioxan-2-yl)ethanol is CC=CC1(CCO)OCC(C)(CCC)CO1.
What is the InChIKey of 2-(5-methyl-2-prop-1-enyl-5-propyl-1,3-dioxan-2-yl)ethanol?
The InChIKey is LLVKTXDZRZARAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-4-6-12(3)10-15-13(7-5-2,8-9-14)16-11-12/h5,7,14H,4,6,8-11H2,1-3H3.
What are the key properties of 2-(5-methyl-2-prop-1-enyl-5-propyl-1,3-dioxan-2-yl)ethanol?
2-(5-methyl-2-prop-1-enyl-5-propyl-1,3-dioxan-2-yl)ethanol has a molecular weight of 228.33 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-2-prop-1-enyl-5-propyl-1,3-dioxan-2-yl)ethanol is sourced from PubChem (CID 54040296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).