6-methoxyhexanoyloxymethyl 7,7-dimethyloctanoate

C18H34O5 — CID 59391824

IUPAC6-methoxyhexanoyloxymethyl 7,7-dimethyloctanoate
SMILESCOCCCCCC(=O)OCOC(=O)CCCCCC(C)(C)C
InChIInChI=1S/C18H34O5/c1-18(2,3)13-9-5-7-11-16(19)22-15-23-17(20)12-8-6-10-14-21-4/h5-15H2,1-4H3
InChIKeyUXJCUBMCPVGRLJ-UHFFFAOYSA-N
MW330.47 g/mol
LogP4.23
Rot. Bonds13

About 6-methoxyhexanoyloxymethyl 7,7-dimethyloctanoate

6-methoxyhexanoyloxymethyl 7,7-dimethyloctanoate (PubChem CID 59391824) has the molecular formula C18H34O5 and a molecular weight of 330.47 g/mol. Its IUPAC name is 6-methoxyhexanoyloxymethyl 7,7-dimethyloctanoate.

Molecular Properties

Compound Name6-methoxyhexanoyloxymethyl 7,7-dimethyloctanoate
PubChem CID59391824
Molecular FormulaC18H34O5
Molecular Weight330.47 g/mol
Exact Mass330.24
IUPAC Name6-methoxyhexanoyloxymethyl 7,7-dimethyloctanoate
SMILESCOCCCCCC(=O)OCOC(=O)CCCCCC(C)(C)C
InChIInChI=1S/C18H34O5/c1-18(2,3)13-9-5-7-11-16(19)22-15-23-17(20)12-8-6-10-14-21-4/h5-15H2,1-4H3
InChIKeyUXJCUBMCPVGRLJ-UHFFFAOYSA-N
XLogP4.23
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

6-methoxyhexanoyloxymethyl 6-hydroxyhexanoate
CID 170088315
decyl 6,6-dimethylheptanoate
CID 141285002
2-methoxyethyl 5-methoxypentanoate
CID 58454735
[6-[6-(3,3-dimethylbutoxy)-6-oxohexoxy]-6-oxohexyl] 6-hydroxyhexanoate;[6-(3,3-dimethylbutoxy)-6-oxohexyl] 6-hydroxyhexanoate;3,3-dimethylbutyl 6-hydroxyhexanoate;[6-[6-(5,5-dimethylhexoxy)-6-oxohexoxy]-6-oxohexyl] 6-hydroxyhexanoate;[6-(5,5-dimethylhexoxy)-6-oxohexyl] 6-hydroxyhexanoate;5,5-dimethylhexyl 6-hydroxyhexanoate
CID 164962418
5-(6,6-dimethylheptoxy)-5-oxopentanoic acid
CID 154349914
methane;molecular iodine;propanoyloxymethyl 6-methoxyhexanoate
CID 158517269
amino 7,7-dimethyloctanoate
CID 156697995
CID 162111833
CID 162111833
6-methylheptyl 7,7-dimethyloctanoate
CID 22760230
9,9-dimethyldecanoyl 9,9-dimethyldecanoate
CID 141055153
methyl 6,6-dimethylheptanoate
CID 20777196
2-(7,7-dimethyloctanoyloxy)acetic acid
CID 159639986

Frequently Asked Questions

What is the IUPAC name of 6-methoxyhexanoyloxymethyl 7,7-dimethyloctanoate?
The IUPAC name of 6-methoxyhexanoyloxymethyl 7,7-dimethyloctanoate (CID 59391824) is 6-methoxyhexanoyloxymethyl 7,7-dimethyloctanoate.
What is the SMILES notation for 6-methoxyhexanoyloxymethyl 7,7-dimethyloctanoate?
The canonical SMILES for 6-methoxyhexanoyloxymethyl 7,7-dimethyloctanoate is COCCCCCC(=O)OCOC(=O)CCCCCC(C)(C)C.
What is the InChIKey of 6-methoxyhexanoyloxymethyl 7,7-dimethyloctanoate?
The InChIKey is UXJCUBMCPVGRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O5/c1-18(2,3)13-9-5-7-11-16(19)22-15-23-17(20)12-8-6-10-14-21-4/h5-15H2,1-4H3.
What are the key properties of 6-methoxyhexanoyloxymethyl 7,7-dimethyloctanoate?
6-methoxyhexanoyloxymethyl 7,7-dimethyloctanoate has a molecular weight of 330.47 g/mol, XLogP of 4.23, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxyhexanoyloxymethyl 7,7-dimethyloctanoate is sourced from PubChem (CID 59391824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).