ethyl octadecanoate;octadecan-1-ol

C38H78O3 — CID 167711547

IUPACethyl octadecanoate;octadecan-1-ol
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC.CCCCCCCCCCCCCCCCCCO
InChIInChI=1S/C20H40O2.C18H38O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-19H2,1-2H3;19H,2-18H2,1H3
InChIKeyZXJMSSQZNBKXIB-UHFFFAOYSA-N
MW583.04 g/mol
LogP13.05
Rot. Bonds33

About ethyl octadecanoate;octadecan-1-ol

ethyl octadecanoate;octadecan-1-ol (PubChem CID 167711547) has the molecular formula C38H78O3 and a molecular weight of 583.04 g/mol. Its IUPAC name is ethyl octadecanoate;octadecan-1-ol.

Molecular Properties

Compound Nameethyl octadecanoate;octadecan-1-ol
PubChem CID167711547
Molecular FormulaC38H78O3
Molecular Weight583.04 g/mol
Exact Mass582.60
IUPAC Nameethyl octadecanoate;octadecan-1-ol
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC.CCCCCCCCCCCCCCCCCCO
InChIInChI=1S/C20H40O2.C18H38O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-19H2,1-2H3;19H,2-18H2,1H3
InChIKeyZXJMSSQZNBKXIB-UHFFFAOYSA-N
XLogP13.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.04
LogP ≤ 513.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl octadecanoate;octadecan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

pentakis(ethyl octanoate);hexane
CID 173194775
ethyl tetradecanoate
CID 89052756
CID 87572227
CID 87572227
ethyl undecanoate
CID 12327
ethyl decanoate;methanol
CID 161391102
ethyl 3-hydroxypropanoate;heptane
CID 18415145
sodium;ethyl octadecanoate;hydride
CID 174731148
ethyl hexanoate;gadolinium
CID 174444534
ethyl hexanoate;gallane
CID 174708288
ethyl hexanoate;tungsten
CID 175314088
ethyl hexanoate;nickel(2+)
CID 162067155
ethyl hexanoate;mercury
CID 174624991

Frequently Asked Questions

What is the IUPAC name of ethyl octadecanoate;octadecan-1-ol?
The IUPAC name of ethyl octadecanoate;octadecan-1-ol (CID 167711547) is ethyl octadecanoate;octadecan-1-ol.
What is the SMILES notation for ethyl octadecanoate;octadecan-1-ol?
The canonical SMILES for ethyl octadecanoate;octadecan-1-ol is CCCCCCCCCCCCCCCCCC(=O)OCC.CCCCCCCCCCCCCCCCCCO.
What is the InChIKey of ethyl octadecanoate;octadecan-1-ol?
The InChIKey is ZXJMSSQZNBKXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O2.C18H38O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-19H2,1-2H3;19H,2-18H2,1H3.
What are the key properties of ethyl octadecanoate;octadecan-1-ol?
ethyl octadecanoate;octadecan-1-ol has a molecular weight of 583.04 g/mol, XLogP of 13.05, 33 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl octadecanoate;octadecan-1-ol is sourced from PubChem (CID 167711547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).