[4-(5-propyl-1,3-dioxan-2-yl)cyclohexyl] 3-fluoropropanoate

C16H27FO4 — CID 20615237

IUPAC[4-(5-propyl-1,3-dioxan-2-yl)cyclohexyl] 3-fluoropropanoate
SMILESCCCC1COC(C2CCC(OC(=O)CCF)CC2)OC1
InChIInChI=1S/C16H27FO4/c1-2-3-12-10-19-16(20-11-12)13-4-6-14(7-5-13)21-15(18)8-9-17/h12-14,16H,2-11H2,1H3
InChIKeyGNYHVPHOZJREGC-UHFFFAOYSA-N
MW302.39 g/mol
LogP3.24
Rot. Bonds6

About [4-(5-propyl-1,3-dioxan-2-yl)cyclohexyl] 3-fluoropropanoate

[4-(5-propyl-1,3-dioxan-2-yl)cyclohexyl] 3-fluoropropanoate (PubChem CID 20615237) has the molecular formula C16H27FO4 and a molecular weight of 302.39 g/mol. Its IUPAC name is [4-(5-propyl-1,3-dioxan-2-yl)cyclohexyl] 3-fluoropropanoate.

Molecular Properties

Compound Name[4-(5-propyl-1,3-dioxan-2-yl)cyclohexyl] 3-fluoropropanoate
PubChem CID20615237
Molecular FormulaC16H27FO4
Molecular Weight302.39 g/mol
Exact Mass302.19
IUPAC Name[4-(5-propyl-1,3-dioxan-2-yl)cyclohexyl] 3-fluoropropanoate
SMILESCCCC1COC(C2CCC(OC(=O)CCF)CC2)OC1
InChIInChI=1S/C16H27FO4/c1-2-3-12-10-19-16(20-11-12)13-4-6-14(7-5-13)21-15(18)8-9-17/h12-14,16H,2-11H2,1H3
InChIKeyGNYHVPHOZJREGC-UHFFFAOYSA-N
XLogP3.24
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.39
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(5-propyl-1,3-dioxan-2-yl)cyclohexyl] 3-fluoropropanoate?
The IUPAC name of [4-(5-propyl-1,3-dioxan-2-yl)cyclohexyl] 3-fluoropropanoate (CID 20615237) is [4-(5-propyl-1,3-dioxan-2-yl)cyclohexyl] 3-fluoropropanoate.
What is the SMILES notation for [4-(5-propyl-1,3-dioxan-2-yl)cyclohexyl] 3-fluoropropanoate?
The canonical SMILES for [4-(5-propyl-1,3-dioxan-2-yl)cyclohexyl] 3-fluoropropanoate is CCCC1COC(C2CCC(OC(=O)CCF)CC2)OC1.
What is the InChIKey of [4-(5-propyl-1,3-dioxan-2-yl)cyclohexyl] 3-fluoropropanoate?
The InChIKey is GNYHVPHOZJREGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27FO4/c1-2-3-12-10-19-16(20-11-12)13-4-6-14(7-5-13)21-15(18)8-9-17/h12-14,16H,2-11H2,1H3.
What are the key properties of [4-(5-propyl-1,3-dioxan-2-yl)cyclohexyl] 3-fluoropropanoate?
[4-(5-propyl-1,3-dioxan-2-yl)cyclohexyl] 3-fluoropropanoate has a molecular weight of 302.39 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-propyl-1,3-dioxan-2-yl)cyclohexyl] 3-fluoropropanoate is sourced from PubChem (CID 20615237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).