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

C18H28F2O4 — CID 20615238

IUPAC[4-(5-propyl-1,3-dioxan-2-yl)cyclohexyl] 5,5-difluoropent-4-enoate
SMILESCCCC1COC(C2CCC(OC(=O)CCC=C(F)F)CC2)OC1
InChIInChI=1S/C18H28F2O4/c1-2-4-13-11-22-18(23-12-13)14-7-9-15(10-8-14)24-17(21)6-3-5-16(19)20/h5,13-15,18H,2-4,6-12H2,1H3
InChIKeyIZAHTVSQAINFFH-UHFFFAOYSA-N
MW346.41 g/mol
LogP4.44
Rot. Bonds7

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

[4-(5-propyl-1,3-dioxan-2-yl)cyclohexyl] 5,5-difluoropent-4-enoate (PubChem CID 20615238) has the molecular formula C18H28F2O4 and a molecular weight of 346.41 g/mol. Its IUPAC name is [4-(5-propyl-1,3-dioxan-2-yl)cyclohexyl] 5,5-difluoropent-4-enoate.

Molecular Properties

Compound Name[4-(5-propyl-1,3-dioxan-2-yl)cyclohexyl] 5,5-difluoropent-4-enoate
PubChem CID20615238
Molecular FormulaC18H28F2O4
Molecular Weight346.41 g/mol
Exact Mass346.20
IUPAC Name[4-(5-propyl-1,3-dioxan-2-yl)cyclohexyl] 5,5-difluoropent-4-enoate
SMILESCCCC1COC(C2CCC(OC(=O)CCC=C(F)F)CC2)OC1
InChIInChI=1S/C18H28F2O4/c1-2-4-13-11-22-18(23-12-13)14-7-9-15(10-8-14)24-17(21)6-3-5-16(19)20/h5,13-15,18H,2-4,6-12H2,1H3
InChIKeyIZAHTVSQAINFFH-UHFFFAOYSA-N
XLogP4.44
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 54.44
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] 5,5-difluoropent-4-enoate?
The IUPAC name of [4-(5-propyl-1,3-dioxan-2-yl)cyclohexyl] 5,5-difluoropent-4-enoate (CID 20615238) is [4-(5-propyl-1,3-dioxan-2-yl)cyclohexyl] 5,5-difluoropent-4-enoate.
What is the SMILES notation for [4-(5-propyl-1,3-dioxan-2-yl)cyclohexyl] 5,5-difluoropent-4-enoate?
The canonical SMILES for [4-(5-propyl-1,3-dioxan-2-yl)cyclohexyl] 5,5-difluoropent-4-enoate is CCCC1COC(C2CCC(OC(=O)CCC=C(F)F)CC2)OC1.
What is the InChIKey of [4-(5-propyl-1,3-dioxan-2-yl)cyclohexyl] 5,5-difluoropent-4-enoate?
The InChIKey is IZAHTVSQAINFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F2O4/c1-2-4-13-11-22-18(23-12-13)14-7-9-15(10-8-14)24-17(21)6-3-5-16(19)20/h5,13-15,18H,2-4,6-12H2,1H3.
What are the key properties of [4-(5-propyl-1,3-dioxan-2-yl)cyclohexyl] 5,5-difluoropent-4-enoate?
[4-(5-propyl-1,3-dioxan-2-yl)cyclohexyl] 5,5-difluoropent-4-enoate has a molecular weight of 346.41 g/mol, XLogP of 4.44, 7 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] 5,5-difluoropent-4-enoate is sourced from PubChem (CID 20615238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).