(2-methylcuban-1-yl) acetate

C11H12O2 — CID 15274685

IUPAC(2-methylcuban-1-yl) acetate
SMILESCC(=O)OC12C3C4C5C3C1(C)C5C42
InChIInChI=1S/C11H12O2/c1-3(12)13-11-8-5-4-6(8)10(11,2)7(4)9(5)11/h4-9H,1-2H3
InChIKeyUYRBYWFSLYHTAY-UHFFFAOYSA-N
MW176.21 g/mol
LogP1.06
Rot. Bonds1

About (2-methylcuban-1-yl) acetate

(2-methylcuban-1-yl) acetate (PubChem CID 15274685) has the molecular formula C11H12O2 and a molecular weight of 176.21 g/mol. Its IUPAC name is (2-methylcuban-1-yl) acetate.

Molecular Properties

Compound Name(2-methylcuban-1-yl) acetate
PubChem CID15274685
Molecular FormulaC11H12O2
Molecular Weight176.21 g/mol
Exact Mass176.08
IUPAC Name(2-methylcuban-1-yl) acetate
SMILESCC(=O)OC12C3C4C5C3C1(C)C5C42
InChIInChI=1S/C11H12O2/c1-3(12)13-11-8-5-4-6(8)10(11,2)7(4)9(5)11/h4-9H,1-2H3
InChIKeyUYRBYWFSLYHTAY-UHFFFAOYSA-N
XLogP1.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

dimethyl 8,19-diacetyloxy-9,18-dibromoundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-dicarboxylate
CID 10628018
(4-fluorocuban-1-yl) acetate
CID 10375021
(4-aminocuban-1-yl) acetate;hydrochloride
CID 174876114
dimethyl (2S,3R,6R,7S,9R,10S)-4,5-dimethylpentacyclo[4.4.0.02,4.03,8.05,7]decane-9,10-dicarboxylate
CID 124911141
(2,7-dimethyl-2-tricyclo[3.3.1.03,9]nonanyl) acetate
CID 147677229
(1-aminocyclopropyl) acetate;hydrochloride
CID 118035296
(2-acetyl-1-methylcyclopentyl) acetate
CID 12714397
dimethyl (1R,2R,3S,4R,5R,6R,7S,8R,9S,10S,11S,12R,13R,14S,15R,16S,17S,18S,19R,20S)-8,19-diacetyloxy-9,18-dibromo-11,16-dimethoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-dicarboxylate
CID 10930555
(1-methylcyclobutyl) acetate
CID 13396130
(4-methyl-9-pentacyclo[4.3.0.02,4.03,8.05,7]nonanyl) acetate
CID 131855065
(1-amino-2-propylcyclopropyl) acetate
CID 174614626
[(1R,2S,3S,6R,8S,10R,11S)-11-bromo-7-oxo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl] acetate
CID 146031613

Frequently Asked Questions

What is the IUPAC name of (2-methylcuban-1-yl) acetate?
The IUPAC name of (2-methylcuban-1-yl) acetate (CID 15274685) is (2-methylcuban-1-yl) acetate.
What is the SMILES notation for (2-methylcuban-1-yl) acetate?
The canonical SMILES for (2-methylcuban-1-yl) acetate is CC(=O)OC12C3C4C5C3C1(C)C5C42.
What is the InChIKey of (2-methylcuban-1-yl) acetate?
The InChIKey is UYRBYWFSLYHTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2/c1-3(12)13-11-8-5-4-6(8)10(11,2)7(4)9(5)11/h4-9H,1-2H3.
What are the key properties of (2-methylcuban-1-yl) acetate?
(2-methylcuban-1-yl) acetate has a molecular weight of 176.21 g/mol, XLogP of 1.06, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylcuban-1-yl) acetate is sourced from PubChem (CID 15274685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).