(4-methyl-4-propoxypentan-2-yl) propanoate

C12H24O3 — CID 145115170

IUPAC(4-methyl-4-propoxypentan-2-yl) propanoate
SMILESCCCOC(C)(C)CC(C)OC(=O)CC
InChIInChI=1S/C12H24O3/c1-6-8-14-12(4,5)9-10(3)15-11(13)7-2/h10H,6-9H2,1-5H3
InChIKeyASBOQUOPGIYQMJ-UHFFFAOYSA-N
MW216.32 g/mol
LogP2.92
Rot. Bonds7

About (4-methyl-4-propoxypentan-2-yl) propanoate

(4-methyl-4-propoxypentan-2-yl) propanoate (PubChem CID 145115170) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is (4-methyl-4-propoxypentan-2-yl) propanoate.

Molecular Properties

Compound Name(4-methyl-4-propoxypentan-2-yl) propanoate
PubChem CID145115170
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Name(4-methyl-4-propoxypentan-2-yl) propanoate
SMILESCCCOC(C)(C)CC(C)OC(=O)CC
InChIInChI=1S/C12H24O3/c1-6-8-14-12(4,5)9-10(3)15-11(13)7-2/h10H,6-9H2,1-5H3
InChIKeyASBOQUOPGIYQMJ-UHFFFAOYSA-N
XLogP2.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

butan-2-yl propanoate;sulfur dioxide
CID 159892772
butan-2-yl propanoate;butyl propanoate;ethyl propanoate;2-methylbutan-2-yl propanoate;propyl propanoate
CID 158534261
hexan-2-yl propanoate
CID 54289868
4-methoxybutan-2-yl propanoate
CID 145115324
[(2R)-5-methylhexan-2-yl] propanoate
CID 10877606
[(2S)-dodecan-2-yl] propanoate
CID 162853259
hexadecan-2-yl propanoate
CID 154494346
3-propanoyloxybutan-2-yl propanoate
CID 14494224
(1,3-dihydroxy-2,2,4-trimethylpentyl) propanoate
CID 140546251
4-(3-methyl-3-propoxybutoxy)pentanamide
CID 164574576
1-O-[(2R)-butan-2-yl] 4-O-[(2S)-butan-2-yl] butanedioate
CID 92854984
propan-2-one;propan-2-yl propanoate
CID 161266557

Frequently Asked Questions

What is the IUPAC name of (4-methyl-4-propoxypentan-2-yl) propanoate?
The IUPAC name of (4-methyl-4-propoxypentan-2-yl) propanoate (CID 145115170) is (4-methyl-4-propoxypentan-2-yl) propanoate.
What is the SMILES notation for (4-methyl-4-propoxypentan-2-yl) propanoate?
The canonical SMILES for (4-methyl-4-propoxypentan-2-yl) propanoate is CCCOC(C)(C)CC(C)OC(=O)CC.
What is the InChIKey of (4-methyl-4-propoxypentan-2-yl) propanoate?
The InChIKey is ASBOQUOPGIYQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3/c1-6-8-14-12(4,5)9-10(3)15-11(13)7-2/h10H,6-9H2,1-5H3.
What are the key properties of (4-methyl-4-propoxypentan-2-yl) propanoate?
(4-methyl-4-propoxypentan-2-yl) propanoate has a molecular weight of 216.32 g/mol, XLogP of 2.92, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-4-propoxypentan-2-yl) propanoate is sourced from PubChem (CID 145115170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).