4-methyloctyl octanoate

C17H34O2 — CID 177339666

IUPAC4-methyloctyl octanoate
SMILESCCCCCCCC(=O)OCCCC(C)CCCC
InChIInChI=1S/C17H34O2/c1-4-6-8-9-10-14-17(18)19-15-11-13-16(3)12-7-5-2/h16H,4-15H2,1-3H3
InChIKeyOOHRJNWWOOINFS-UHFFFAOYSA-N
MW270.46 g/mol
LogP5.50
Rot. Bonds13

About 4-methyloctyl octanoate

4-methyloctyl octanoate (PubChem CID 177339666) has the molecular formula C17H34O2 and a molecular weight of 270.46 g/mol. Its IUPAC name is 4-methyloctyl octanoate.

Molecular Properties

Compound Name4-methyloctyl octanoate
PubChem CID177339666
Molecular FormulaC17H34O2
Molecular Weight270.46 g/mol
Exact Mass270.26
IUPAC Name4-methyloctyl octanoate
SMILESCCCCCCCC(=O)OCCCC(C)CCCC
InChIInChI=1S/C17H34O2/c1-4-6-8-9-10-14-17(18)19-15-11-13-16(3)12-7-5-2/h16H,4-15H2,1-3H3
InChIKeyOOHRJNWWOOINFS-UHFFFAOYSA-N
XLogP5.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.46
LogP ≤ 55.50
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

4-methyloctyl decanoate
CID 177339654
4-methyloctyl octadecanoate
CID 177339648
4-methyloctyl dodecanoate
CID 177339641
3-methylheptyl octadecanoate
CID 174610316
(9,12-dimethyl-20-tetradecanoyloxyicosyl) tetradecanoate
CID 170848877
bis(4-methyloctyl) butanedioate
CID 177339681
dioctyl 4-methylicosanedioate
CID 87117346
dioctyl 4-methyloctadecanedioate
CID 87117142
dipentyl 4-methylicosanedioate
CID 87117326
dipentyl 4-methylheptadecanedioate
CID 87117685
bis(3-methyltetradecyl) hexanedioate
CID 177339640
6-(12-hydroxyoctadecanoyloxy)hexyl 12-methyloctadecanoate
CID 118488271

Frequently Asked Questions

What is the IUPAC name of 4-methyloctyl octanoate?
The IUPAC name of 4-methyloctyl octanoate (CID 177339666) is 4-methyloctyl octanoate.
What is the SMILES notation for 4-methyloctyl octanoate?
The canonical SMILES for 4-methyloctyl octanoate is CCCCCCCC(=O)OCCCC(C)CCCC.
What is the InChIKey of 4-methyloctyl octanoate?
The InChIKey is OOHRJNWWOOINFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O2/c1-4-6-8-9-10-14-17(18)19-15-11-13-16(3)12-7-5-2/h16H,4-15H2,1-3H3.
What are the key properties of 4-methyloctyl octanoate?
4-methyloctyl octanoate has a molecular weight of 270.46 g/mol, XLogP of 5.50, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyloctyl octanoate is sourced from PubChem (CID 177339666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).