(3-methoxycyclohexyl) 2-methylbutanoate

C12H22O3 — CID 78842013

IUPAC(3-methoxycyclohexyl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CCCC(OC)C1
InChIInChI=1S/C12H22O3/c1-4-9(2)12(13)15-11-7-5-6-10(8-11)14-3/h9-11H,4-8H2,1-3H3
InChIKeyBLBKEIHJZQOTIZ-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.53
Rot. Bonds4

About (3-methoxycyclohexyl) 2-methylbutanoate

(3-methoxycyclohexyl) 2-methylbutanoate (PubChem CID 78842013) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is (3-methoxycyclohexyl) 2-methylbutanoate.

Molecular Properties

Compound Name(3-methoxycyclohexyl) 2-methylbutanoate
PubChem CID78842013
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name(3-methoxycyclohexyl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CCCC(OC)C1
InChIInChI=1S/C12H22O3/c1-4-9(2)12(13)15-11-7-5-6-10(8-11)14-3/h9-11H,4-8H2,1-3H3
InChIKeyBLBKEIHJZQOTIZ-UHFFFAOYSA-N
XLogP2.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-methoxycyclohexyl) 2-methylbutanoate?
The IUPAC name of (3-methoxycyclohexyl) 2-methylbutanoate (CID 78842013) is (3-methoxycyclohexyl) 2-methylbutanoate.
What is the SMILES notation for (3-methoxycyclohexyl) 2-methylbutanoate?
The canonical SMILES for (3-methoxycyclohexyl) 2-methylbutanoate is CCC(C)C(=O)OC1CCCC(OC)C1.
What is the InChIKey of (3-methoxycyclohexyl) 2-methylbutanoate?
The InChIKey is BLBKEIHJZQOTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-4-9(2)12(13)15-11-7-5-6-10(8-11)14-3/h9-11H,4-8H2,1-3H3.
What are the key properties of (3-methoxycyclohexyl) 2-methylbutanoate?
(3-methoxycyclohexyl) 2-methylbutanoate has a molecular weight of 214.30 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxycyclohexyl) 2-methylbutanoate is sourced from PubChem (CID 78842013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).