methyl 4-[3-(2-methyl-1,3-dioxol-2-yl)propyl]bicyclo[2.2.2]octane-1-carboxylate

C17H26O4 — CID 141090842

IUPACmethyl 4-[3-(2-methyl-1,3-dioxol-2-yl)propyl]bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(CCCC3(C)OC=CO3)(CC1)CC2
InChIInChI=1S/C17H26O4/c1-15(20-12-13-21-15)4-3-5-16-6-9-17(10-7-16,11-8-16)14(18)19-2/h12-13H,3-11H2,1-2H3
InChIKeyXCTPAYXFVJHFIG-UHFFFAOYSA-N
MW294.39 g/mol
LogP3.90
Rot. Bonds5

About methyl 4-[3-(2-methyl-1,3-dioxol-2-yl)propyl]bicyclo[2.2.2]octane-1-carboxylate

methyl 4-[3-(2-methyl-1,3-dioxol-2-yl)propyl]bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 141090842) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is methyl 4-[3-(2-methyl-1,3-dioxol-2-yl)propyl]bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-(2-methyl-1,3-dioxol-2-yl)propyl]bicyclo[2.2.2]octane-1-carboxylate
PubChem CID141090842
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Namemethyl 4-[3-(2-methyl-1,3-dioxol-2-yl)propyl]bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(CCCC3(C)OC=CO3)(CC1)CC2
InChIInChI=1S/C17H26O4/c1-15(20-12-13-21-15)4-3-5-16-6-9-17(10-7-16,11-8-16)14(18)19-2/h12-13H,3-11H2,1-2H3
InChIKeyXCTPAYXFVJHFIG-UHFFFAOYSA-N
XLogP3.90
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[3-(2-methyl-1,3-dioxol-2-yl)propyl]bicyclo[2.2.2]octane-1-carboxylate with MolForge

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Related Compounds

dimethyl bicyclo[2.2.2]octane-1,4-dicarboxylate;ethane
CID 144500244
methyl 4-(3-phenylmethoxypropyl)bicyclo[2.2.2]octane-1-carboxylate
CID 162401197
methyl 4-(2-oxoethyl)bicyclo[2.2.2]octane-1-carboxylate
CID 163320994
ethyl 4-(2-methyl-1,3-dioxol-2-yl)butanoate
CID 156705209
methyl 4-(3-amino-2-oxopropyl)bicyclo[2.2.2]octane-1-carboxylate
CID 157474072
methyl 4-(1-methoxyethenyl)bicyclo[2.2.2]octane-1-carboxylate
CID 143344855
methyl 4-[(propan-2-ylamino)methyl]bicyclo[2.2.2]octane-1-carboxylate
CID 156619989
methyl 4-aminobicyclo[2.2.2]octane-1-carboxylate;hydrochloride
CID 67216420
methyl 1-(2-pentyl-1,3-dioxol-2-yl)cyclopropane-1-carboxylate
CID 141007691
methyl 4-[[tert-butyl(diphenyl)silyl]oxymethyl]bicyclo[2.2.2]octane-1-carboxylate
CID 142526845
methyl 4-(2-oxoethyl)bicyclo[2.2.1]heptane-1-carboxylate
CID 135392728
methyl 4-[(E)-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enyl]bicyclo[2.2.2]octane-1-carboxylate
CID 22591691

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(2-methyl-1,3-dioxol-2-yl)propyl]bicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of methyl 4-[3-(2-methyl-1,3-dioxol-2-yl)propyl]bicyclo[2.2.2]octane-1-carboxylate (CID 141090842) is methyl 4-[3-(2-methyl-1,3-dioxol-2-yl)propyl]bicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for methyl 4-[3-(2-methyl-1,3-dioxol-2-yl)propyl]bicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for methyl 4-[3-(2-methyl-1,3-dioxol-2-yl)propyl]bicyclo[2.2.2]octane-1-carboxylate is COC(=O)C12CCC(CCCC3(C)OC=CO3)(CC1)CC2.
What is the InChIKey of methyl 4-[3-(2-methyl-1,3-dioxol-2-yl)propyl]bicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is XCTPAYXFVJHFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4/c1-15(20-12-13-21-15)4-3-5-16-6-9-17(10-7-16,11-8-16)14(18)19-2/h12-13H,3-11H2,1-2H3.
What are the key properties of methyl 4-[3-(2-methyl-1,3-dioxol-2-yl)propyl]bicyclo[2.2.2]octane-1-carboxylate?
methyl 4-[3-(2-methyl-1,3-dioxol-2-yl)propyl]bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 294.39 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(2-methyl-1,3-dioxol-2-yl)propyl]bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 141090842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).