(3-methoxy-2-methyl-3-oxopropyl) heptanoate

C12H22O4 — CID 91364088

IUPAC(3-methoxy-2-methyl-3-oxopropyl) heptanoate
SMILESCCCCCCC(=O)OCC(C)C(=O)OC
InChIInChI=1S/C12H22O4/c1-4-5-6-7-8-11(13)16-9-10(2)12(14)15-3/h10H,4-9H2,1-3H3
InChIKeyNABJTRVFULSFRY-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.31
Rot. Bonds8

About (3-methoxy-2-methyl-3-oxopropyl) heptanoate

(3-methoxy-2-methyl-3-oxopropyl) heptanoate (PubChem CID 91364088) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is (3-methoxy-2-methyl-3-oxopropyl) heptanoate.

Molecular Properties

Compound Name(3-methoxy-2-methyl-3-oxopropyl) heptanoate
PubChem CID91364088
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name(3-methoxy-2-methyl-3-oxopropyl) heptanoate
SMILESCCCCCCC(=O)OCC(C)C(=O)OC
InChIInChI=1S/C12H22O4/c1-4-5-6-7-8-11(13)16-9-10(2)12(14)15-3/h10H,4-9H2,1-3H3
InChIKeyNABJTRVFULSFRY-UHFFFAOYSA-N
XLogP2.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3-decanoyloxy-2-methylpropyl) dodecanoate
CID 178043499
methyl 2-methyldodecanoate;methyl tridecanoate
CID 175026615
[(2R)-2-hydroxypropyl] dodecanoate
CID 73416019
2-hydroxypropyl tricosanoate
CID 102118698
[3-heptanoyloxy-2-(heptanoyloxymethyl)propyl] heptanoate
CID 102240307
2-(methylamino)propyl octanoate
CID 22321454
2-methylundecyl undecanoate
CID 71429255
(3-heptadecanoyloxy-2-hydroxypropyl) heptadecanoate
CID 19753453
[(2R)-3-hexadecanoyloxy-2-hydroxypropyl] heptadecanoate
CID 131800092
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] tetracosanoate
CID 131801713
[(2R)-2-hydroxy-3-octanoyloxypropyl] pentadecanoate
CID 131799748
2,2-diaminoethyl octadecanoate
CID 57048039

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-2-methyl-3-oxopropyl) heptanoate?
The IUPAC name of (3-methoxy-2-methyl-3-oxopropyl) heptanoate (CID 91364088) is (3-methoxy-2-methyl-3-oxopropyl) heptanoate.
What is the SMILES notation for (3-methoxy-2-methyl-3-oxopropyl) heptanoate?
The canonical SMILES for (3-methoxy-2-methyl-3-oxopropyl) heptanoate is CCCCCCC(=O)OCC(C)C(=O)OC.
What is the InChIKey of (3-methoxy-2-methyl-3-oxopropyl) heptanoate?
The InChIKey is NABJTRVFULSFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-4-5-6-7-8-11(13)16-9-10(2)12(14)15-3/h10H,4-9H2,1-3H3.
What are the key properties of (3-methoxy-2-methyl-3-oxopropyl) heptanoate?
(3-methoxy-2-methyl-3-oxopropyl) heptanoate has a molecular weight of 230.30 g/mol, XLogP of 2.31, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-2-methyl-3-oxopropyl) heptanoate is sourced from PubChem (CID 91364088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).