4-[4-[2-(1,3-dioxolan-2-yl)ethyl]cyclohexyl]cyclohexan-1-one

C17H28O3 — CID 19380435

IUPAC4-[4-[2-(1,3-dioxolan-2-yl)ethyl]cyclohexyl]cyclohexan-1-one
SMILESO=C1CCC(C2CCC(CCC3OCCO3)CC2)CC1
InChIInChI=1S/C17H28O3/c18-16-8-6-15(7-9-16)14-4-1-13(2-5-14)3-10-17-19-11-12-20-17/h13-15,17H,1-12H2
InChIKeyIIXRLBSODUKAAE-UHFFFAOYSA-N
MW280.41 g/mol
LogP3.71
Rot. Bonds4

About 4-[4-[2-(1,3-dioxolan-2-yl)ethyl]cyclohexyl]cyclohexan-1-one

4-[4-[2-(1,3-dioxolan-2-yl)ethyl]cyclohexyl]cyclohexan-1-one (PubChem CID 19380435) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is 4-[4-[2-(1,3-dioxolan-2-yl)ethyl]cyclohexyl]cyclohexan-1-one.

Molecular Properties

Compound Name4-[4-[2-(1,3-dioxolan-2-yl)ethyl]cyclohexyl]cyclohexan-1-one
PubChem CID19380435
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name4-[4-[2-(1,3-dioxolan-2-yl)ethyl]cyclohexyl]cyclohexan-1-one
SMILESO=C1CCC(C2CCC(CCC3OCCO3)CC2)CC1
InChIInChI=1S/C17H28O3/c18-16-8-6-15(7-9-16)14-4-1-13(2-5-14)3-10-17-19-11-12-20-17/h13-15,17H,1-12H2
InChIKeyIIXRLBSODUKAAE-UHFFFAOYSA-N
XLogP3.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(1,3-dioxolan-2-yl)ethyl]cyclohexyl]cyclohexan-1-one?
The IUPAC name of 4-[4-[2-(1,3-dioxolan-2-yl)ethyl]cyclohexyl]cyclohexan-1-one (CID 19380435) is 4-[4-[2-(1,3-dioxolan-2-yl)ethyl]cyclohexyl]cyclohexan-1-one.
What is the SMILES notation for 4-[4-[2-(1,3-dioxolan-2-yl)ethyl]cyclohexyl]cyclohexan-1-one?
The canonical SMILES for 4-[4-[2-(1,3-dioxolan-2-yl)ethyl]cyclohexyl]cyclohexan-1-one is O=C1CCC(C2CCC(CCC3OCCO3)CC2)CC1.
What is the InChIKey of 4-[4-[2-(1,3-dioxolan-2-yl)ethyl]cyclohexyl]cyclohexan-1-one?
The InChIKey is IIXRLBSODUKAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3/c18-16-8-6-15(7-9-16)14-4-1-13(2-5-14)3-10-17-19-11-12-20-17/h13-15,17H,1-12H2.
What are the key properties of 4-[4-[2-(1,3-dioxolan-2-yl)ethyl]cyclohexyl]cyclohexan-1-one?
4-[4-[2-(1,3-dioxolan-2-yl)ethyl]cyclohexyl]cyclohexan-1-one has a molecular weight of 280.41 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(1,3-dioxolan-2-yl)ethyl]cyclohexyl]cyclohexan-1-one is sourced from PubChem (CID 19380435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).