(2-methylcyclohexyl) propanoate

C10H18O2 — CID 546179

IUPAC(2-methylcyclohexyl) propanoate
SMILESCCC(=O)OC1CCCCC1C
InChIInChI=1S/C10H18O2/c1-3-10(11)12-9-7-5-4-6-8(9)2/h8-9H,3-7H2,1-2H3
InChIKeyROGMVGDZNVAXSR-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.52
Rot. Bonds2

About (2-methylcyclohexyl) propanoate

(2-methylcyclohexyl) propanoate (PubChem CID 546179) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is (2-methylcyclohexyl) propanoate.

Molecular Properties

Compound Name(2-methylcyclohexyl) propanoate
PubChem CID546179
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name(2-methylcyclohexyl) propanoate
SMILESCCC(=O)OC1CCCCC1C
InChIInChI=1S/C10H18O2/c1-3-10(11)12-9-7-5-4-6-8(9)2/h8-9H,3-7H2,1-2H3
InChIKeyROGMVGDZNVAXSR-UHFFFAOYSA-N
XLogP2.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(1S,2R)-2-methylcyclohexyl] butanoate
CID 91695904
[(1S,2S)-2-aminocyclohexyl] propanoate
CID 67429872
(2,4-dimethylcyclohexyl) propanoate
CID 129231866
[(1R,2R)-2-methylcyclohexyl] acetate
CID 12705473
(2-methylcyclohexyl) 2-(cyclopentylamino)acetate
CID 61279877
(2-propylcyclohexyl) propanoate
CID 101311520
(2-methylcyclohexyl) carbamate
CID 45090963
(2-methylcyclohexyl) methylsulfanylformate
CID 162486245
1-O-hexadecyl 4-O-(2-methylcyclohexyl) butanedioate
CID 91710490
1-(2-methylcyclohexyl)oxybutan-2-one
CID 62040617
4-O-(2-methylcyclohexyl) 1-O-(2-methylpropyl) butanedioate
CID 91702025
[(1S,2S)-2-methylcyclopentyl] acetate
CID 22212873

Frequently Asked Questions

What is the IUPAC name of (2-methylcyclohexyl) propanoate?
The IUPAC name of (2-methylcyclohexyl) propanoate (CID 546179) is (2-methylcyclohexyl) propanoate.
What is the SMILES notation for (2-methylcyclohexyl) propanoate?
The canonical SMILES for (2-methylcyclohexyl) propanoate is CCC(=O)OC1CCCCC1C.
What is the InChIKey of (2-methylcyclohexyl) propanoate?
The InChIKey is ROGMVGDZNVAXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-3-10(11)12-9-7-5-4-6-8(9)2/h8-9H,3-7H2,1-2H3.
What are the key properties of (2-methylcyclohexyl) propanoate?
(2-methylcyclohexyl) propanoate has a molecular weight of 170.25 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylcyclohexyl) propanoate is sourced from PubChem (CID 546179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).