trans-(2R,3R)-3-[2-(1,3-dioxolan-2-yl)ethyl]-2-prop-2-enylcyclohexan-1-one

C14H22O3 — CID 10955618

IUPACtrans-(2R,3R)-3-[2-(1,3-dioxolan-2-yl)ethyl]-2-prop-2-enylcyclohexan-1-one
SMILESC=CC[C@H]1C(=O)CCC[C@@H]1CCC1OCCO1
InChIInChI=1S/C14H22O3/c1-2-4-12-11(5-3-6-13(12)15)7-8-14-16-9-10-17-14/h2,11-12,14H,1,3-10H2/t11-,12-/m1/s1
InChIKeyXDEPDBUHSREQHG-VXGBXAGGSA-N
MW238.33 g/mol
LogP2.70
Rot. Bonds5

About trans-(2R,3R)-3-[2-(1,3-dioxolan-2-yl)ethyl]-2-prop-2-enylcyclohexan-1-one

trans-(2R,3R)-3-[2-(1,3-dioxolan-2-yl)ethyl]-2-prop-2-enylcyclohexan-1-one (PubChem CID 10955618) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is trans-(2R,3R)-3-[2-(1,3-dioxolan-2-yl)ethyl]-2-prop-2-enylcyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2R,3R)-3-[2-(1,3-dioxolan-2-yl)ethyl]-2-prop-2-enylcyclohexan-1-one
PubChem CID10955618
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Nametrans-(2R,3R)-3-[2-(1,3-dioxolan-2-yl)ethyl]-2-prop-2-enylcyclohexan-1-one
SMILESC=CC[C@H]1C(=O)CCC[C@@H]1CCC1OCCO1
InChIInChI=1S/C14H22O3/c1-2-4-12-11(5-3-6-13(12)15)7-8-14-16-9-10-17-14/h2,11-12,14H,1,3-10H2/t11-,12-/m1/s1
InChIKeyXDEPDBUHSREQHG-VXGBXAGGSA-N
XLogP2.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.70
H-Bond Donors ≤ 50
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 trans-(2R,3R)-3-[2-(1,3-dioxolan-2-yl)ethyl]-2-prop-2-enylcyclohexan-1-one?
The IUPAC name of trans-(2R,3R)-3-[2-(1,3-dioxolan-2-yl)ethyl]-2-prop-2-enylcyclohexan-1-one (CID 10955618) is trans-(2R,3R)-3-[2-(1,3-dioxolan-2-yl)ethyl]-2-prop-2-enylcyclohexan-1-one.
What is the SMILES notation for trans-(2R,3R)-3-[2-(1,3-dioxolan-2-yl)ethyl]-2-prop-2-enylcyclohexan-1-one?
The canonical SMILES for trans-(2R,3R)-3-[2-(1,3-dioxolan-2-yl)ethyl]-2-prop-2-enylcyclohexan-1-one is C=CC[C@H]1C(=O)CCC[C@@H]1CCC1OCCO1.
What is the InChIKey of trans-(2R,3R)-3-[2-(1,3-dioxolan-2-yl)ethyl]-2-prop-2-enylcyclohexan-1-one?
The InChIKey is XDEPDBUHSREQHG-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H22O3/c1-2-4-12-11(5-3-6-13(12)15)7-8-14-16-9-10-17-14/h2,11-12,14H,1,3-10H2/t11-,12-/m1/s1.
What are the key properties of trans-(2R,3R)-3-[2-(1,3-dioxolan-2-yl)ethyl]-2-prop-2-enylcyclohexan-1-one?
trans-(2R,3R)-3-[2-(1,3-dioxolan-2-yl)ethyl]-2-prop-2-enylcyclohexan-1-one has a molecular weight of 238.33 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,3R)-3-[2-(1,3-dioxolan-2-yl)ethyl]-2-prop-2-enylcyclohexan-1-one is sourced from PubChem (CID 10955618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).