(3-methyloxan-3-yl) 3-methylpentanoate

C12H22O3 — CID 163541839

IUPAC(3-methyloxan-3-yl) 3-methylpentanoate
SMILESCCC(C)CC(=O)OC1(C)CCCOC1
InChIInChI=1S/C12H22O3/c1-4-10(2)8-11(13)15-12(3)6-5-7-14-9-12/h10H,4-9H2,1-3H3
InChIKeyFBTQURJTKAJLEU-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.53
Rot. Bonds4

About (3-methyloxan-3-yl) 3-methylpentanoate

(3-methyloxan-3-yl) 3-methylpentanoate (PubChem CID 163541839) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is (3-methyloxan-3-yl) 3-methylpentanoate.

Molecular Properties

Compound Name(3-methyloxan-3-yl) 3-methylpentanoate
PubChem CID163541839
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name(3-methyloxan-3-yl) 3-methylpentanoate
SMILESCCC(C)CC(=O)OC1(C)CCCOC1
InChIInChI=1S/C12H22O3/c1-4-10(2)8-11(13)15-12(3)6-5-7-14-9-12/h10H,4-9H2,1-3H3
InChIKeyFBTQURJTKAJLEU-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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Related Compounds

(4-methyloxan-4-yl) 3-methylbutanoate
CID 68788887
3-pentan-3-yloxane-3-carboxylic acid
CID 103743922
3-(1-hydroxypropan-2-yl)oxane-3-carboxylic acid
CID 130502968
ethyl (3R)-3-methylpentanoate
CID 7567160
N-(3-methyloxan-3-yl)-2-propan-2-yloxyacetamide
CID 103896995
ethyl 3-(3-hydroxyoxan-3-yl)propanoate
CID 66322542
3-butan-2-yloxy-3-methyloxolane
CID 178052031
(1-methylcyclohexyl) 3-iodopropanoate
CID 134285867
[3-(1-methylcyclohexyl)oxy-3-oxopropyl] 2-methylpropanoate
CID 147929814
1-O-methyl 4-O-(1-methylcyclopentyl) butanedioate
CID 177097528
ethyl 3-hydroxyoxane-3-carboxylate
CID 21336917
1-(1-methoxycyclohexyl)-3-methylpentan-1-one
CID 116748049

Frequently Asked Questions

What is the IUPAC name of (3-methyloxan-3-yl) 3-methylpentanoate?
The IUPAC name of (3-methyloxan-3-yl) 3-methylpentanoate (CID 163541839) is (3-methyloxan-3-yl) 3-methylpentanoate.
What is the SMILES notation for (3-methyloxan-3-yl) 3-methylpentanoate?
The canonical SMILES for (3-methyloxan-3-yl) 3-methylpentanoate is CCC(C)CC(=O)OC1(C)CCCOC1.
What is the InChIKey of (3-methyloxan-3-yl) 3-methylpentanoate?
The InChIKey is FBTQURJTKAJLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-4-10(2)8-11(13)15-12(3)6-5-7-14-9-12/h10H,4-9H2,1-3H3.
What are the key properties of (3-methyloxan-3-yl) 3-methylpentanoate?
(3-methyloxan-3-yl) 3-methylpentanoate 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-methyloxan-3-yl) 3-methylpentanoate is sourced from PubChem (CID 163541839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).