methyl 2-[4-[2-(1,3-dioxolan-2-yl)propyl]cyclohex-3-en-1-yl]acetate

C15H24O4 — CID 155166914

IUPACmethyl 2-[4-[2-(1,3-dioxolan-2-yl)propyl]cyclohex-3-en-1-yl]acetate
SMILESCOC(=O)CC1CC=C(CC(C)C2OCCO2)CC1
InChIInChI=1S/C15H24O4/c1-11(15-18-7-8-19-15)9-12-3-5-13(6-4-12)10-14(16)17-2/h3,11,13,15H,4-10H2,1-2H3
InChIKeyXNRAUFJSZGSAOL-UHFFFAOYSA-N
MW268.35 g/mol
LogP2.68
Rot. Bonds5

About methyl 2-[4-[2-(1,3-dioxolan-2-yl)propyl]cyclohex-3-en-1-yl]acetate

methyl 2-[4-[2-(1,3-dioxolan-2-yl)propyl]cyclohex-3-en-1-yl]acetate (PubChem CID 155166914) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is methyl 2-[4-[2-(1,3-dioxolan-2-yl)propyl]cyclohex-3-en-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-(1,3-dioxolan-2-yl)propyl]cyclohex-3-en-1-yl]acetate
PubChem CID155166914
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Namemethyl 2-[4-[2-(1,3-dioxolan-2-yl)propyl]cyclohex-3-en-1-yl]acetate
SMILESCOC(=O)CC1CC=C(CC(C)C2OCCO2)CC1
InChIInChI=1S/C15H24O4/c1-11(15-18-7-8-19-15)9-12-3-5-13(6-4-12)10-14(16)17-2/h3,11,13,15H,4-10H2,1-2H3
InChIKeyXNRAUFJSZGSAOL-UHFFFAOYSA-N
XLogP2.68
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl 2-[4-[2-(1,3-dioxolan-2-yl)propyl]cyclohex-3-en-1-yl]acetate?
The IUPAC name of methyl 2-[4-[2-(1,3-dioxolan-2-yl)propyl]cyclohex-3-en-1-yl]acetate (CID 155166914) is methyl 2-[4-[2-(1,3-dioxolan-2-yl)propyl]cyclohex-3-en-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[2-(1,3-dioxolan-2-yl)propyl]cyclohex-3-en-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[2-(1,3-dioxolan-2-yl)propyl]cyclohex-3-en-1-yl]acetate is COC(=O)CC1CC=C(CC(C)C2OCCO2)CC1.
What is the InChIKey of methyl 2-[4-[2-(1,3-dioxolan-2-yl)propyl]cyclohex-3-en-1-yl]acetate?
The InChIKey is XNRAUFJSZGSAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4/c1-11(15-18-7-8-19-15)9-12-3-5-13(6-4-12)10-14(16)17-2/h3,11,13,15H,4-10H2,1-2H3.
What are the key properties of methyl 2-[4-[2-(1,3-dioxolan-2-yl)propyl]cyclohex-3-en-1-yl]acetate?
methyl 2-[4-[2-(1,3-dioxolan-2-yl)propyl]cyclohex-3-en-1-yl]acetate has a molecular weight of 268.35 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-(1,3-dioxolan-2-yl)propyl]cyclohex-3-en-1-yl]acetate is sourced from PubChem (CID 155166914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).