4-(methoxymethyl)-11-methyl-4-propan-2-yldodecan-5-one

C18H36O2 — CID 118577454

IUPAC4-(methoxymethyl)-11-methyl-4-propan-2-yldodecan-5-one
SMILESCCCC(COC)(C(=O)CCCCCC(C)C)C(C)C
InChIInChI=1S/C18H36O2/c1-7-13-18(14-20-6,16(4)5)17(19)12-10-8-9-11-15(2)3/h15-16H,7-14H2,1-6H3
InChIKeyDFDQZUVXFGHRTR-UHFFFAOYSA-N
MW284.48 g/mol
LogP5.25
Rot. Bonds12

About 4-(methoxymethyl)-11-methyl-4-propan-2-yldodecan-5-one

4-(methoxymethyl)-11-methyl-4-propan-2-yldodecan-5-one (PubChem CID 118577454) has the molecular formula C18H36O2 and a molecular weight of 284.48 g/mol. Its IUPAC name is 4-(methoxymethyl)-11-methyl-4-propan-2-yldodecan-5-one.

Molecular Properties

Compound Name4-(methoxymethyl)-11-methyl-4-propan-2-yldodecan-5-one
PubChem CID118577454
Molecular FormulaC18H36O2
Molecular Weight284.48 g/mol
Exact Mass284.27
IUPAC Name4-(methoxymethyl)-11-methyl-4-propan-2-yldodecan-5-one
SMILESCCCC(COC)(C(=O)CCCCCC(C)C)C(C)C
InChIInChI=1S/C18H36O2/c1-7-13-18(14-20-6,16(4)5)17(19)12-10-8-9-11-15(2)3/h15-16H,7-14H2,1-6H3
InChIKeyDFDQZUVXFGHRTR-UHFFFAOYSA-N
XLogP5.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.48
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3,3,10-tetramethylundecan-4-one
CID 161336614
2-methylnonadecane;propan-2-one
CID 141405407
(6-ethyl-22-methyltricosan-6-yl) dodecanoate
CID 87847319
35-methylhexatriacontan-18-one
CID 154265958
methyl 21-methyldocosanoate
CID 14178788
1-methoxy-2,6-dimethylheptan-2-ol
CID 83158619
methoxymethane;16-methylheptadecanoic acid
CID 175921970
dodecanoyl 16-methylheptadecanoate
CID 141056347
methylamino 3-hexyl-3-(1-hydroxydecyl)-4-oxoheptadecanoate
CID 175046484
docosanoic acid;2-methylpentadecane
CID 161174634
16-methylheptadecanoic acid;tetradecane
CID 162095206
7-methyloctanoic acid;nonanoic acid
CID 159973040

Frequently Asked Questions

What is the IUPAC name of 4-(methoxymethyl)-11-methyl-4-propan-2-yldodecan-5-one?
The IUPAC name of 4-(methoxymethyl)-11-methyl-4-propan-2-yldodecan-5-one (CID 118577454) is 4-(methoxymethyl)-11-methyl-4-propan-2-yldodecan-5-one.
What is the SMILES notation for 4-(methoxymethyl)-11-methyl-4-propan-2-yldodecan-5-one?
The canonical SMILES for 4-(methoxymethyl)-11-methyl-4-propan-2-yldodecan-5-one is CCCC(COC)(C(=O)CCCCCC(C)C)C(C)C.
What is the InChIKey of 4-(methoxymethyl)-11-methyl-4-propan-2-yldodecan-5-one?
The InChIKey is DFDQZUVXFGHRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2/c1-7-13-18(14-20-6,16(4)5)17(19)12-10-8-9-11-15(2)3/h15-16H,7-14H2,1-6H3.
What are the key properties of 4-(methoxymethyl)-11-methyl-4-propan-2-yldodecan-5-one?
4-(methoxymethyl)-11-methyl-4-propan-2-yldodecan-5-one has a molecular weight of 284.48 g/mol, XLogP of 5.25, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methoxymethyl)-11-methyl-4-propan-2-yldodecan-5-one is sourced from PubChem (CID 118577454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).