ethane-1,2-diol;propyl octadecanoate

C23H48O4 — CID 87479973

IUPACethane-1,2-diol;propyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCC.OCCO
InChIInChI=1S/C21H42O2.C2H6O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20-4-2;3-1-2-4/h3-20H2,1-2H3;3-4H,1-2H2
InChIKeyFPNGWQWCJOTLGF-UHFFFAOYSA-N
MW388.63 g/mol
LogP6.17
Rot. Bonds19

About ethane-1,2-diol;propyl octadecanoate

ethane-1,2-diol;propyl octadecanoate (PubChem CID 87479973) has the molecular formula C23H48O4 and a molecular weight of 388.63 g/mol. Its IUPAC name is ethane-1,2-diol;propyl octadecanoate.

Molecular Properties

Compound Nameethane-1,2-diol;propyl octadecanoate
PubChem CID87479973
Molecular FormulaC23H48O4
Molecular Weight388.63 g/mol
Exact Mass388.36
IUPAC Nameethane-1,2-diol;propyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCC.OCCO
InChIInChI=1S/C21H42O2.C2H6O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20-4-2;3-1-2-4/h3-20H2,1-2H3;3-4H,1-2H2
InChIKeyFPNGWQWCJOTLGF-UHFFFAOYSA-N
XLogP6.17
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.63
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propyl docosanoate
CID 3015299
1-O-propyl 10-O-tetradecyl decanedioate
CID 91736271
ethanol;2-octadecanoyloxyethyl octadecanoate
CID 161101673
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
2-henicosanoyloxyethyl henicosanoate
CID 54483902
16-hydroxyhexadecyl dodecanoate
CID 166098146
12-hydroxydodecyl dodecanoate
CID 23320424
31-hydroxyhentriacontyl dodecanoate
CID 166097629
6-hydroxyhexyl octanoate
CID 23036666
sodium;hydride;2-hydroxyethyl dodecanoate
CID 173434676
propyl decanoate;undecanoic acid
CID 174913936
ethene;2-hydroxyethyl hexadecanoate
CID 87221064

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;propyl octadecanoate?
The IUPAC name of ethane-1,2-diol;propyl octadecanoate (CID 87479973) is ethane-1,2-diol;propyl octadecanoate.
What is the SMILES notation for ethane-1,2-diol;propyl octadecanoate?
The canonical SMILES for ethane-1,2-diol;propyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCCC.OCCO.
What is the InChIKey of ethane-1,2-diol;propyl octadecanoate?
The InChIKey is FPNGWQWCJOTLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O2.C2H6O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20-4-2;3-1-2-4/h3-20H2,1-2H3;3-4H,1-2H2.
What are the key properties of ethane-1,2-diol;propyl octadecanoate?
ethane-1,2-diol;propyl octadecanoate has a molecular weight of 388.63 g/mol, XLogP of 6.17, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;propyl octadecanoate is sourced from PubChem (CID 87479973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).