9-methylnonadecan-9-yl octadecanoate

C38H76O2 — CID 87086259

IUPAC9-methylnonadecan-9-yl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(C)(CCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C38H76O2/c1-5-8-11-14-17-19-20-21-22-23-24-25-26-28-31-34-37(39)40-38(4,35-32-29-16-13-10-7-3)36-33-30-27-18-15-12-9-6-2/h5-36H2,1-4H3
InChIKeyBYZIRANPJWKYFG-UHFFFAOYSA-N
MW565.02 g/mol
LogP13.83
Rot. Bonds33

About 9-methylnonadecan-9-yl octadecanoate

9-methylnonadecan-9-yl octadecanoate (PubChem CID 87086259) has the molecular formula C38H76O2 and a molecular weight of 565.02 g/mol. Its IUPAC name is 9-methylnonadecan-9-yl octadecanoate.

Molecular Properties

Compound Name9-methylnonadecan-9-yl octadecanoate
PubChem CID87086259
Molecular FormulaC38H76O2
Molecular Weight565.02 g/mol
Exact Mass564.58
IUPAC Name9-methylnonadecan-9-yl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(C)(CCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C38H76O2/c1-5-8-11-14-17-19-20-21-22-23-24-25-26-28-31-34-37(39)40-38(4,35-32-29-16-13-10-7-3)36-33-30-27-18-15-12-9-6-2/h5-36H2,1-4H3
InChIKeyBYZIRANPJWKYFG-UHFFFAOYSA-N
XLogP13.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds33
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.02
LogP ≤ 513.83
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

6-methyldodecan-6-yl 4-aminobutanoate
CID 174355900
(1,5-dihydroxy-3-methylpentan-3-yl) tetradecanoate
CID 102118661
4-methylheptan-4-yl pentanoate
CID 170214074
tert-butyl dodecanoate;hydrate
CID 159574999
bis(17-pentyltritriacontan-17-yl) hexanedioate
CID 90428517
18-heptanoyloxyhexatriacontan-18-yl octanoate
CID 140994365
tert-butyl octacosanoate
CID 174872722
5-decanoyloxytridecan-5-yl decanoate
CID 141172184
(5-hydroxy-3-methyl-3-nonadecanoyloxypentyl) nonadecanoate
CID 102118680
butane;tert-butyl nonanoate
CID 175191905
tert-butyl decanoate;hydrobromide
CID 172791977
tert-butyl decanoate;hydrochloride
CID 172828660

Frequently Asked Questions

What is the IUPAC name of 9-methylnonadecan-9-yl octadecanoate?
The IUPAC name of 9-methylnonadecan-9-yl octadecanoate (CID 87086259) is 9-methylnonadecan-9-yl octadecanoate.
What is the SMILES notation for 9-methylnonadecan-9-yl octadecanoate?
The canonical SMILES for 9-methylnonadecan-9-yl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC(C)(CCCCCCCC)CCCCCCCCCC.
What is the InChIKey of 9-methylnonadecan-9-yl octadecanoate?
The InChIKey is BYZIRANPJWKYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H76O2/c1-5-8-11-14-17-19-20-21-22-23-24-25-26-28-31-34-37(39)40-38(4,35-32-29-16-13-10-7-3)36-33-30-27-18-15-12-9-6-2/h5-36H2,1-4H3.
What are the key properties of 9-methylnonadecan-9-yl octadecanoate?
9-methylnonadecan-9-yl octadecanoate has a molecular weight of 565.02 g/mol, XLogP of 13.83, 33 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methylnonadecan-9-yl octadecanoate is sourced from PubChem (CID 87086259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).