(1-methylcyclohexyl) propanoate

C10H18O2 — CID 565892

IUPAC(1-methylcyclohexyl) propanoate
SMILESCCC(=O)OC1(C)CCCCC1
InChIInChI=1S/C10H18O2/c1-3-9(11)12-10(2)7-5-4-6-8-10/h3-8H2,1-2H3
InChIKeyJOVZWOOOHJRNCD-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.66
Rot. Bonds2

About (1-methylcyclohexyl) propanoate

(1-methylcyclohexyl) propanoate (PubChem CID 565892) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is (1-methylcyclohexyl) propanoate.

Molecular Properties

Compound Name(1-methylcyclohexyl) propanoate
PubChem CID565892
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name(1-methylcyclohexyl) propanoate
SMILESCCC(=O)OC1(C)CCCCC1
InChIInChI=1S/C10H18O2/c1-3-9(11)12-10(2)7-5-4-6-8-10/h3-8H2,1-2H3
InChIKeyJOVZWOOOHJRNCD-UHFFFAOYSA-N
XLogP2.66
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 ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1-methylcyclohexyl) propanoate?
The IUPAC name of (1-methylcyclohexyl) propanoate (CID 565892) is (1-methylcyclohexyl) propanoate.
What is the SMILES notation for (1-methylcyclohexyl) propanoate?
The canonical SMILES for (1-methylcyclohexyl) propanoate is CCC(=O)OC1(C)CCCCC1.
What is the InChIKey of (1-methylcyclohexyl) propanoate?
The InChIKey is JOVZWOOOHJRNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-3-9(11)12-10(2)7-5-4-6-8-10/h3-8H2,1-2H3.
What are the key properties of (1-methylcyclohexyl) propanoate?
(1-methylcyclohexyl) propanoate has a molecular weight of 170.25 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclohexyl) propanoate is sourced from PubChem (CID 565892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).