7-methyloctanoyl 6-methyloctanoate

C18H34O3 — CID 175540560

IUPAC7-methyloctanoyl 6-methyloctanoate
SMILESCCC(C)CCCCC(=O)OC(=O)CCCCCC(C)C
InChIInChI=1S/C18H34O3/c1-5-16(4)12-9-10-14-18(20)21-17(19)13-8-6-7-11-15(2)3/h15-16H,5-14H2,1-4H3
InChIKeyNWAFFRLHAQRQHD-UHFFFAOYSA-N
MW298.47 g/mol
LogP5.27
Rot. Bonds12

About 7-methyloctanoyl 6-methyloctanoate

7-methyloctanoyl 6-methyloctanoate (PubChem CID 175540560) has the molecular formula C18H34O3 and a molecular weight of 298.47 g/mol. Its IUPAC name is 7-methyloctanoyl 6-methyloctanoate.

Molecular Properties

Compound Name7-methyloctanoyl 6-methyloctanoate
PubChem CID175540560
Molecular FormulaC18H34O3
Molecular Weight298.47 g/mol
Exact Mass298.25
IUPAC Name7-methyloctanoyl 6-methyloctanoate
SMILESCCC(C)CCCCC(=O)OC(=O)CCCCCC(C)C
InChIInChI=1S/C18H34O3/c1-5-16(4)12-9-10-14-18(20)21-17(19)13-8-6-7-11-15(2)3/h15-16H,5-14H2,1-4H3
InChIKeyNWAFFRLHAQRQHD-UHFFFAOYSA-N
XLogP5.27
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.47
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

8-methyldecanoyl 8-methyldecanoate
CID 175714678
7-methyloctanoyl 16-methylheptadecanoate
CID 140995309
dodecanoyl 16-methylheptadecanoate
CID 141056347
[(2S)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] 15-methylhexadecanoate
CID 131800080
[(2R)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] 14-methylhexadecanoate
CID 131799403
[(2S)-2-hydroxy-3-(14-methylhexadecanoyloxy)propyl] 18-methylnonadecanoate
CID 131800477
[(2R)-2-hydroxy-3-(17-methyloctadecanoyloxy)propyl] 18-methylicosanoate
CID 131800396
[(2R)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] 15-methylhexadecanoate
CID 131799549
methyl 23-methylpentacosanoate
CID 15047975
methyl (18R)-18-methylicosanoate
CID 102237844
methyl 11-methyltridecanoate
CID 14122942
[(2S)-2-(15-methylhexadecanoyloxy)-3-(18-methylicosanoyloxy)propyl] 22-methyltetracosanoate
CID 131777593

Frequently Asked Questions

What is the IUPAC name of 7-methyloctanoyl 6-methyloctanoate?
The IUPAC name of 7-methyloctanoyl 6-methyloctanoate (CID 175540560) is 7-methyloctanoyl 6-methyloctanoate.
What is the SMILES notation for 7-methyloctanoyl 6-methyloctanoate?
The canonical SMILES for 7-methyloctanoyl 6-methyloctanoate is CCC(C)CCCCC(=O)OC(=O)CCCCCC(C)C.
What is the InChIKey of 7-methyloctanoyl 6-methyloctanoate?
The InChIKey is NWAFFRLHAQRQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O3/c1-5-16(4)12-9-10-14-18(20)21-17(19)13-8-6-7-11-15(2)3/h15-16H,5-14H2,1-4H3.
What are the key properties of 7-methyloctanoyl 6-methyloctanoate?
7-methyloctanoyl 6-methyloctanoate has a molecular weight of 298.47 g/mol, XLogP of 5.27, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyloctanoyl 6-methyloctanoate is sourced from PubChem (CID 175540560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).