[1-[2-(1,3-dioxan-2-yl)ethyl]-4-propan-2-ylcyclohexyl] acetate

C17H30O4 — CID 175405242

IUPAC[1-[2-(1,3-dioxan-2-yl)ethyl]-4-propan-2-ylcyclohexyl] acetate
SMILESCC(=O)OC1(CCC2OCCCO2)CCC(C(C)C)CC1
InChIInChI=1S/C17H30O4/c1-13(2)15-5-8-17(9-6-15,21-14(3)18)10-7-16-19-11-4-12-20-16/h13,15-16H,4-12H2,1-3H3
InChIKeyOYAJGWOJUITSBH-UHFFFAOYSA-N
MW298.42 g/mol
LogP3.68
Rot. Bonds5

About [1-[2-(1,3-dioxan-2-yl)ethyl]-4-propan-2-ylcyclohexyl] acetate

[1-[2-(1,3-dioxan-2-yl)ethyl]-4-propan-2-ylcyclohexyl] acetate (PubChem CID 175405242) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is [1-[2-(1,3-dioxan-2-yl)ethyl]-4-propan-2-ylcyclohexyl] acetate.

Molecular Properties

Compound Name[1-[2-(1,3-dioxan-2-yl)ethyl]-4-propan-2-ylcyclohexyl] acetate
PubChem CID175405242
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name[1-[2-(1,3-dioxan-2-yl)ethyl]-4-propan-2-ylcyclohexyl] acetate
SMILESCC(=O)OC1(CCC2OCCCO2)CCC(C(C)C)CC1
InChIInChI=1S/C17H30O4/c1-13(2)15-5-8-17(9-6-15,21-14(3)18)10-7-16-19-11-4-12-20-16/h13,15-16H,4-12H2,1-3H3
InChIKeyOYAJGWOJUITSBH-UHFFFAOYSA-N
XLogP3.68
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[2-(1,3-dioxan-2-yl)ethyl]-4-propan-2-ylcyclohexyl] acetate?
The IUPAC name of [1-[2-(1,3-dioxan-2-yl)ethyl]-4-propan-2-ylcyclohexyl] acetate (CID 175405242) is [1-[2-(1,3-dioxan-2-yl)ethyl]-4-propan-2-ylcyclohexyl] acetate.
What is the SMILES notation for [1-[2-(1,3-dioxan-2-yl)ethyl]-4-propan-2-ylcyclohexyl] acetate?
The canonical SMILES for [1-[2-(1,3-dioxan-2-yl)ethyl]-4-propan-2-ylcyclohexyl] acetate is CC(=O)OC1(CCC2OCCCO2)CCC(C(C)C)CC1.
What is the InChIKey of [1-[2-(1,3-dioxan-2-yl)ethyl]-4-propan-2-ylcyclohexyl] acetate?
The InChIKey is OYAJGWOJUITSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O4/c1-13(2)15-5-8-17(9-6-15,21-14(3)18)10-7-16-19-11-4-12-20-16/h13,15-16H,4-12H2,1-3H3.
What are the key properties of [1-[2-(1,3-dioxan-2-yl)ethyl]-4-propan-2-ylcyclohexyl] acetate?
[1-[2-(1,3-dioxan-2-yl)ethyl]-4-propan-2-ylcyclohexyl] acetate has a molecular weight of 298.42 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(1,3-dioxan-2-yl)ethyl]-4-propan-2-ylcyclohexyl] acetate is sourced from PubChem (CID 175405242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).