methyl 2-[4-(2-methoxy-2-oxoethyl)cuban-1-yl]acetate

C14H16O4 — CID 71193714

IUPACmethyl 2-[4-(2-methoxy-2-oxoethyl)cuban-1-yl]acetate
SMILESCOC(=O)CC12C3C4C1C1C2C3C41CC(=O)OC
InChIInChI=1S/C14H16O4/c1-17-5(15)3-13-7-10-8(13)12-9(13)11(7)14(10,12)4-6(16)18-2/h7-12H,3-4H2,1-2H3
InChIKeyYLEZQOFDZCWGFD-UHFFFAOYSA-N
MW248.28 g/mol
LogP0.85
Rot. Bonds4

About methyl 2-[4-(2-methoxy-2-oxoethyl)cuban-1-yl]acetate

methyl 2-[4-(2-methoxy-2-oxoethyl)cuban-1-yl]acetate (PubChem CID 71193714) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is methyl 2-[4-(2-methoxy-2-oxoethyl)cuban-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(2-methoxy-2-oxoethyl)cuban-1-yl]acetate
PubChem CID71193714
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Namemethyl 2-[4-(2-methoxy-2-oxoethyl)cuban-1-yl]acetate
SMILESCOC(=O)CC12C3C4C1C1C2C3C41CC(=O)OC
InChIInChI=1S/C14H16O4/c1-17-5(15)3-13-7-10-8(13)12-9(13)11(7)14(10,12)4-6(16)18-2/h7-12H,3-4H2,1-2H3
InChIKeyYLEZQOFDZCWGFD-UHFFFAOYSA-N
XLogP0.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Cubane-1,4-dicarboylic acid dimethyl ester
CID 141480
1,4-Cubanedicarboxylic acid
CID 276350
4-Methoxycarbonylcubanecarboxylic acid
CID 369179
Cubane-1-carboxylic acid
CID 10997192
3-(Methoxycarbonyl)cubane-1-carboxylic acid
CID 14965922
2-(Methoxycarbonyl)cubane-1-carboxylic acid
CID 53426662
4-(Methoxycarbonyl)cubane-1-boronic acid pinacol ester
CID 142436748
Methyl 4-iodocubane-1-carboxylate
CID 369180
2-(Cuban-1-yl)acetic acid
CID 369184
Methyl 4-tert-butyl-2-methylcyclohexanecarboxylate
CID 4644897
8-Methylcubane-1-carboxylic acid
CID 816875
methyl (1s,2R,3r,8S)-4-fluorocubane-1-carboxylate
CID 15738974

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2-methoxy-2-oxoethyl)cuban-1-yl]acetate?
The IUPAC name of methyl 2-[4-(2-methoxy-2-oxoethyl)cuban-1-yl]acetate (CID 71193714) is methyl 2-[4-(2-methoxy-2-oxoethyl)cuban-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-(2-methoxy-2-oxoethyl)cuban-1-yl]acetate?
The canonical SMILES for methyl 2-[4-(2-methoxy-2-oxoethyl)cuban-1-yl]acetate is COC(=O)CC12C3C4C1C1C2C3C41CC(=O)OC.
What is the InChIKey of methyl 2-[4-(2-methoxy-2-oxoethyl)cuban-1-yl]acetate?
The InChIKey is YLEZQOFDZCWGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-17-5(15)3-13-7-10-8(13)12-9(13)11(7)14(10,12)4-6(16)18-2/h7-12H,3-4H2,1-2H3.
What are the key properties of methyl 2-[4-(2-methoxy-2-oxoethyl)cuban-1-yl]acetate?
methyl 2-[4-(2-methoxy-2-oxoethyl)cuban-1-yl]acetate has a molecular weight of 248.28 g/mol, XLogP of 0.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2-methoxy-2-oxoethyl)cuban-1-yl]acetate is sourced from PubChem (CID 71193714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).