4-methyloctanoyl nonanoate

C18H34O3 — CID 56983372

IUPAC4-methyloctanoyl nonanoate
SMILESCCCCCCCCC(=O)OC(=O)CCC(C)CCCC
InChIInChI=1S/C18H34O3/c1-4-6-8-9-10-11-13-17(19)21-18(20)15-14-16(3)12-7-5-2/h16H,4-15H2,1-3H3
InChIKeyUXKZNQODQOJZBO-UHFFFAOYSA-N
MW298.47 g/mol
LogP5.41
Rot. Bonds13

About 4-methyloctanoyl nonanoate

4-methyloctanoyl nonanoate (PubChem CID 56983372) has the molecular formula C18H34O3 and a molecular weight of 298.47 g/mol. Its IUPAC name is 4-methyloctanoyl nonanoate.

Molecular Properties

Compound Name4-methyloctanoyl nonanoate
PubChem CID56983372
Molecular FormulaC18H34O3
Molecular Weight298.47 g/mol
Exact Mass298.25
IUPAC Name4-methyloctanoyl nonanoate
SMILESCCCCCCCCC(=O)OC(=O)CCC(C)CCCC
InChIInChI=1S/C18H34O3/c1-4-6-8-9-10-11-13-17(19)21-18(20)15-14-16(3)12-7-5-2/h16H,4-15H2,1-3H3
InChIKeyUXKZNQODQOJZBO-UHFFFAOYSA-N
XLogP5.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.47
LogP ≤ 55.41
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

henicosanoyl docosanoate
CID 175302110
pentadecanoyl hexadecanoate
CID 87499774
ditetradecanoyl hexanedioate
CID 175560209
hexatriacontanoyl heptatriacontanoate
CID 135353262
octadecanoyl octatriacontanoate
CID 141042185
dodecanoyl 16-methylheptadecanoate
CID 141056347
dioctyl 4-methylicosanedioate
CID 87117346
dioctyl 4-methyloctadecanedioate
CID 87117142
dipentyl 4-methylicosanedioate
CID 87117326
dipentyl 4-methylheptadecanedioate
CID 87117685
3-methylheptyl octadecanoate
CID 174610316
4-methyloctyl octanoate
CID 177339666

Frequently Asked Questions

What is the IUPAC name of 4-methyloctanoyl nonanoate?
The IUPAC name of 4-methyloctanoyl nonanoate (CID 56983372) is 4-methyloctanoyl nonanoate.
What is the SMILES notation for 4-methyloctanoyl nonanoate?
The canonical SMILES for 4-methyloctanoyl nonanoate is CCCCCCCCC(=O)OC(=O)CCC(C)CCCC.
What is the InChIKey of 4-methyloctanoyl nonanoate?
The InChIKey is UXKZNQODQOJZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O3/c1-4-6-8-9-10-11-13-17(19)21-18(20)15-14-16(3)12-7-5-2/h16H,4-15H2,1-3H3.
What are the key properties of 4-methyloctanoyl nonanoate?
4-methyloctanoyl nonanoate has a molecular weight of 298.47 g/mol, XLogP of 5.41, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyloctanoyl nonanoate is sourced from PubChem (CID 56983372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).