methyl octadecanoate;methyl octanoate

C28H56O4 — CID 157178883

IUPACmethyl octadecanoate;methyl octanoate
SMILESCCCCCCCC(=O)OC.CCCCCCCCCCCCCCCCCC(=O)OC
InChIInChI=1S/C19H38O2.C9H18O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2;1-3-4-5-6-7-8-9(10)11-2/h3-18H2,1-2H3;3-8H2,1-2H3
InChIKeyAOINWTVQOHHFNP-UHFFFAOYSA-N
MW456.75 g/mol
LogP8.94
Rot. Bonds22

About methyl octadecanoate;methyl octanoate

methyl octadecanoate;methyl octanoate (PubChem CID 157178883) has the molecular formula C28H56O4 and a molecular weight of 456.75 g/mol. Its IUPAC name is methyl octadecanoate;methyl octanoate.

Molecular Properties

Compound Namemethyl octadecanoate;methyl octanoate
PubChem CID157178883
Molecular FormulaC28H56O4
Molecular Weight456.75 g/mol
Exact Mass456.42
IUPAC Namemethyl octadecanoate;methyl octanoate
SMILESCCCCCCCC(=O)OC.CCCCCCCCCCCCCCCCCC(=O)OC
InChIInChI=1S/C19H38O2.C9H18O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2;1-3-4-5-6-7-8-9(10)11-2/h3-18H2,1-2H3;3-8H2,1-2H3
InChIKeyAOINWTVQOHHFNP-UHFFFAOYSA-N
XLogP8.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.75
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl heptadecanoate
CID 15609
methyl tetradecanoate
CID 89052795
methyl heptanoate
CID 7826
methanol;methyl decanoate
CID 174459243
methyl heptanoate;dihydrochloride
CID 140971064
CID 159528754
CID 159528754
methyl nonanoate;hydrochloride
CID 141151355
potassium;hydride;methyl octadecanoate
CID 175153010
ethane;methyl hexanoate
CID 159004993
methyl 6-oxoicosanoate
CID 57100590
methyl 8-oxotridecanoate
CID 14454473
methyl 7-oxoicosanoate
CID 86186885

Frequently Asked Questions

What is the IUPAC name of methyl octadecanoate;methyl octanoate?
The IUPAC name of methyl octadecanoate;methyl octanoate (CID 157178883) is methyl octadecanoate;methyl octanoate.
What is the SMILES notation for methyl octadecanoate;methyl octanoate?
The canonical SMILES for methyl octadecanoate;methyl octanoate is CCCCCCCC(=O)OC.CCCCCCCCCCCCCCCCCC(=O)OC.
What is the InChIKey of methyl octadecanoate;methyl octanoate?
The InChIKey is AOINWTVQOHHFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O2.C9H18O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2;1-3-4-5-6-7-8-9(10)11-2/h3-18H2,1-2H3;3-8H2,1-2H3.
What are the key properties of methyl octadecanoate;methyl octanoate?
methyl octadecanoate;methyl octanoate has a molecular weight of 456.75 g/mol, XLogP of 8.94, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl octadecanoate;methyl octanoate is sourced from PubChem (CID 157178883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).