methyl 2-[4-(1,3-dioxolan-2-yl)cyclohexylidene]acetate

C12H18O4 — CID 67026977

IUPACmethyl 2-[4-(1,3-dioxolan-2-yl)cyclohexylidene]acetate
SMILESCOC(=O)C=C1CCC(C2OCCO2)CC1
InChIInChI=1S/C12H18O4/c1-14-11(13)8-9-2-4-10(5-3-9)12-15-6-7-16-12/h8,10,12H,2-7H2,1H3/b9-8-
InChIKeyAXICZMPSWMDCGL-HJWRWDBZSA-N
MW226.27 g/mol
LogP1.65
Rot. Bonds2

About methyl 2-[4-(1,3-dioxolan-2-yl)cyclohexylidene]acetate

methyl 2-[4-(1,3-dioxolan-2-yl)cyclohexylidene]acetate (PubChem CID 67026977) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is methyl 2-[4-(1,3-dioxolan-2-yl)cyclohexylidene]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(1,3-dioxolan-2-yl)cyclohexylidene]acetate
PubChem CID67026977
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namemethyl 2-[4-(1,3-dioxolan-2-yl)cyclohexylidene]acetate
SMILESCOC(=O)C=C1CCC(C2OCCO2)CC1
InChIInChI=1S/C12H18O4/c1-14-11(13)8-9-2-4-10(5-3-9)12-15-6-7-16-12/h8,10,12H,2-7H2,1H3/b9-8-
InChIKeyAXICZMPSWMDCGL-HJWRWDBZSA-N
XLogP1.65
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl 2-[4-(1,3-dioxolan-2-yl)cyclohexylidene]acetate?
The IUPAC name of methyl 2-[4-(1,3-dioxolan-2-yl)cyclohexylidene]acetate (CID 67026977) is methyl 2-[4-(1,3-dioxolan-2-yl)cyclohexylidene]acetate.
What is the SMILES notation for methyl 2-[4-(1,3-dioxolan-2-yl)cyclohexylidene]acetate?
The canonical SMILES for methyl 2-[4-(1,3-dioxolan-2-yl)cyclohexylidene]acetate is COC(=O)C=C1CCC(C2OCCO2)CC1.
What is the InChIKey of methyl 2-[4-(1,3-dioxolan-2-yl)cyclohexylidene]acetate?
The InChIKey is AXICZMPSWMDCGL-HJWRWDBZSA-N. The full InChI is InChI=1S/C12H18O4/c1-14-11(13)8-9-2-4-10(5-3-9)12-15-6-7-16-12/h8,10,12H,2-7H2,1H3/b9-8-.
What are the key properties of methyl 2-[4-(1,3-dioxolan-2-yl)cyclohexylidene]acetate?
methyl 2-[4-(1,3-dioxolan-2-yl)cyclohexylidene]acetate has a molecular weight of 226.27 g/mol, XLogP of 1.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(1,3-dioxolan-2-yl)cyclohexylidene]acetate is sourced from PubChem (CID 67026977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).