methyl 7-acetyldodecanoate

C15H28O3 — CID 101282226

IUPACmethyl 7-acetyldodecanoate
SMILESCCCCCC(CCCCCC(=O)OC)C(C)=O
InChIInChI=1S/C15H28O3/c1-4-5-7-10-14(13(2)16)11-8-6-9-12-15(17)18-3/h14H,4-12H2,1-3H3
InChIKeyYGYWDTUOYGDAFM-UHFFFAOYSA-N
MW256.39 g/mol
LogP3.90
Rot. Bonds11

About methyl 7-acetyldodecanoate

methyl 7-acetyldodecanoate (PubChem CID 101282226) has the molecular formula C15H28O3 and a molecular weight of 256.39 g/mol. Its IUPAC name is methyl 7-acetyldodecanoate.

Molecular Properties

Compound Namemethyl 7-acetyldodecanoate
PubChem CID101282226
Molecular FormulaC15H28O3
Molecular Weight256.39 g/mol
Exact Mass256.20
IUPAC Namemethyl 7-acetyldodecanoate
SMILESCCCCCC(CCCCCC(=O)OC)C(C)=O
InChIInChI=1S/C15H28O3/c1-4-5-7-10-14(13(2)16)11-8-6-9-12-15(17)18-3/h14H,4-12H2,1-3H3
InChIKeyYGYWDTUOYGDAFM-UHFFFAOYSA-N
XLogP3.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-acetyldodecanoate
CID 101282225
methyl 5-acetyldecanoate
CID 101282210
methyl 6-acetylnonanoate
CID 101282206
dimethyl (2S)-2-tetradecylnonanedioate
CID 98231179
dimethyl 2-tetradecylnonanedioate
CID 4222825
methyl heptadecanoate
CID 15609
3-pentylnonan-2-one
CID 21290467
methyl tetradecanoate
CID 89052795
methyl heptanoate
CID 7826
methyl octadecanoate;methyl octanoate
CID 157178883
methyl (9R)-9-hydroxydocosanoate
CID 134814034
methyl 9-hydroxyoctadecanoate
CID 593159

Frequently Asked Questions

What is the IUPAC name of methyl 7-acetyldodecanoate?
The IUPAC name of methyl 7-acetyldodecanoate (CID 101282226) is methyl 7-acetyldodecanoate.
What is the SMILES notation for methyl 7-acetyldodecanoate?
The canonical SMILES for methyl 7-acetyldodecanoate is CCCCCC(CCCCCC(=O)OC)C(C)=O.
What is the InChIKey of methyl 7-acetyldodecanoate?
The InChIKey is YGYWDTUOYGDAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O3/c1-4-5-7-10-14(13(2)16)11-8-6-9-12-15(17)18-3/h14H,4-12H2,1-3H3.
What are the key properties of methyl 7-acetyldodecanoate?
methyl 7-acetyldodecanoate has a molecular weight of 256.39 g/mol, XLogP of 3.90, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-acetyldodecanoate is sourced from PubChem (CID 101282226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).