(2E,4R)-2-ethylidene-4-methyl-4-(2-methyl-1,3-dioxolan-2-yl)cyclohexan-1-one

C13H20O3 — CID 10680664

IUPAC(2E,4R)-2-ethylidene-4-methyl-4-(2-methyl-1,3-dioxolan-2-yl)cyclohexan-1-one
SMILESC/C=C1\C[C@](C)(C2(C)OCCO2)CCC1=O
InChIInChI=1S/C13H20O3/c1-4-10-9-12(2,6-5-11(10)14)13(3)15-7-8-16-13/h4H,5-9H2,1-3H3/b10-4+/t12-/m1/s1
InChIKeyPUTQTAPYWOEDOC-LHJMJDNXSA-N
MW224.30 g/mol
LogP2.45
Rot. Bonds1

About (2E,4R)-2-ethylidene-4-methyl-4-(2-methyl-1,3-dioxolan-2-yl)cyclohexan-1-one

(2E,4R)-2-ethylidene-4-methyl-4-(2-methyl-1,3-dioxolan-2-yl)cyclohexan-1-one (PubChem CID 10680664) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (2E,4R)-2-ethylidene-4-methyl-4-(2-methyl-1,3-dioxolan-2-yl)cyclohexan-1-one.

Molecular Properties

Compound Name(2E,4R)-2-ethylidene-4-methyl-4-(2-methyl-1,3-dioxolan-2-yl)cyclohexan-1-one
PubChem CID10680664
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(2E,4R)-2-ethylidene-4-methyl-4-(2-methyl-1,3-dioxolan-2-yl)cyclohexan-1-one
SMILESC/C=C1\C[C@](C)(C2(C)OCCO2)CCC1=O
InChIInChI=1S/C13H20O3/c1-4-10-9-12(2,6-5-11(10)14)13(3)15-7-8-16-13/h4H,5-9H2,1-3H3/b10-4+/t12-/m1/s1
InChIKeyPUTQTAPYWOEDOC-LHJMJDNXSA-N
XLogP2.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4R)-2-ethylidene-4-methyl-4-(2-methyl-1,3-dioxolan-2-yl)cyclohexan-1-one?
The IUPAC name of (2E,4R)-2-ethylidene-4-methyl-4-(2-methyl-1,3-dioxolan-2-yl)cyclohexan-1-one (CID 10680664) is (2E,4R)-2-ethylidene-4-methyl-4-(2-methyl-1,3-dioxolan-2-yl)cyclohexan-1-one.
What is the SMILES notation for (2E,4R)-2-ethylidene-4-methyl-4-(2-methyl-1,3-dioxolan-2-yl)cyclohexan-1-one?
The canonical SMILES for (2E,4R)-2-ethylidene-4-methyl-4-(2-methyl-1,3-dioxolan-2-yl)cyclohexan-1-one is C/C=C1\C[C@](C)(C2(C)OCCO2)CCC1=O.
What is the InChIKey of (2E,4R)-2-ethylidene-4-methyl-4-(2-methyl-1,3-dioxolan-2-yl)cyclohexan-1-one?
The InChIKey is PUTQTAPYWOEDOC-LHJMJDNXSA-N. The full InChI is InChI=1S/C13H20O3/c1-4-10-9-12(2,6-5-11(10)14)13(3)15-7-8-16-13/h4H,5-9H2,1-3H3/b10-4+/t12-/m1/s1.
What are the key properties of (2E,4R)-2-ethylidene-4-methyl-4-(2-methyl-1,3-dioxolan-2-yl)cyclohexan-1-one?
(2E,4R)-2-ethylidene-4-methyl-4-(2-methyl-1,3-dioxolan-2-yl)cyclohexan-1-one has a molecular weight of 224.30 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4R)-2-ethylidene-4-methyl-4-(2-methyl-1,3-dioxolan-2-yl)cyclohexan-1-one is sourced from PubChem (CID 10680664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).