(6-ethoxy-1,4,7-trioxonan-2-yl) prop-2-enoate;octadecan-2-yl prop-2-enoate

C32H58O8 — CID 138705747

IUPAC(6-ethoxy-1,4,7-trioxonan-2-yl) prop-2-enoate;octadecan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)CCCCCCCCCCCCCCCC.C=CC(=O)OC1COCC(OCC)OCCO1
InChIInChI=1S/C21H40O2.C11H18O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(3)23-21(22)5-2;1-3-9(12)17-11-8-13-7-10(14-4-2)15-5-6-16-11/h5,20H,2,4,6-19H2,1,3H3;3,10-11H,1,4-8H2,2H3
InChIKeyBFTVVTQFIBLLSY-UHFFFAOYSA-N
MW570.81 g/mol
LogP7.44
Rot. Bonds21

About (6-ethoxy-1,4,7-trioxonan-2-yl) prop-2-enoate;octadecan-2-yl prop-2-enoate

(6-ethoxy-1,4,7-trioxonan-2-yl) prop-2-enoate;octadecan-2-yl prop-2-enoate (PubChem CID 138705747) has the molecular formula C32H58O8 and a molecular weight of 570.81 g/mol. Its IUPAC name is (6-ethoxy-1,4,7-trioxonan-2-yl) prop-2-enoate;octadecan-2-yl prop-2-enoate.

Molecular Properties

Compound Name(6-ethoxy-1,4,7-trioxonan-2-yl) prop-2-enoate;octadecan-2-yl prop-2-enoate
PubChem CID138705747
Molecular FormulaC32H58O8
Molecular Weight570.81 g/mol
Exact Mass570.41
IUPAC Name(6-ethoxy-1,4,7-trioxonan-2-yl) prop-2-enoate;octadecan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)CCCCCCCCCCCCCCCC.C=CC(=O)OC1COCC(OCC)OCCO1
InChIInChI=1S/C21H40O2.C11H18O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(3)23-21(22)5-2;1-3-9(12)17-11-8-13-7-10(14-4-2)15-5-6-16-11/h5,20H,2,4,6-19H2,1,3H3;3,10-11H,1,4-8H2,2H3
InChIKeyBFTVVTQFIBLLSY-UHFFFAOYSA-N
XLogP7.44
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.81
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(6-ethoxy-1,4,7-trioxonan-2-yl) prop-2-enoate;nonadecan-2-yl prop-2-enoate
CID 138705768
(6-ethoxy-1,4,7-trioxonan-2-yl) 2-methylprop-2-enoate
CID 138705758
6-prop-2-enoyloxyheptan-2-yl prop-2-enoate
CID 58537732
5-methylhexan-2-yl prop-2-enoate
CID 151222941
CID 168864161
CID 168864161
CID 168864103
CID 168864103
1-prop-2-enoyloxyheptyl prop-2-enoate
CID 54470865
1-prop-2-enoyloxydocosyl prop-2-enoate
CID 168863323
heptadecan-8-yl prop-2-enoate
CID 121420657
octadecan-6-yl prop-2-enoate
CID 91523695
20-[iodo(dimethyl)silyl]icosan-2-yl prop-2-enoate
CID 168864209
21-[chloro(dimethyl)silyl]henicosan-2-yl prop-2-enoate
CID 168864206

Frequently Asked Questions

What is the IUPAC name of (6-ethoxy-1,4,7-trioxonan-2-yl) prop-2-enoate;octadecan-2-yl prop-2-enoate?
The IUPAC name of (6-ethoxy-1,4,7-trioxonan-2-yl) prop-2-enoate;octadecan-2-yl prop-2-enoate (CID 138705747) is (6-ethoxy-1,4,7-trioxonan-2-yl) prop-2-enoate;octadecan-2-yl prop-2-enoate.
What is the SMILES notation for (6-ethoxy-1,4,7-trioxonan-2-yl) prop-2-enoate;octadecan-2-yl prop-2-enoate?
The canonical SMILES for (6-ethoxy-1,4,7-trioxonan-2-yl) prop-2-enoate;octadecan-2-yl prop-2-enoate is C=CC(=O)OC(C)CCCCCCCCCCCCCCCC.C=CC(=O)OC1COCC(OCC)OCCO1.
What is the InChIKey of (6-ethoxy-1,4,7-trioxonan-2-yl) prop-2-enoate;octadecan-2-yl prop-2-enoate?
The InChIKey is BFTVVTQFIBLLSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O2.C11H18O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(3)23-21(22)5-2;1-3-9(12)17-11-8-13-7-10(14-4-2)15-5-6-16-11/h5,20H,2,4,6-19H2,1,3H3;3,10-11H,1,4-8H2,2H3.
What are the key properties of (6-ethoxy-1,4,7-trioxonan-2-yl) prop-2-enoate;octadecan-2-yl prop-2-enoate?
(6-ethoxy-1,4,7-trioxonan-2-yl) prop-2-enoate;octadecan-2-yl prop-2-enoate has a molecular weight of 570.81 g/mol, XLogP of 7.44, 21 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6-ethoxy-1,4,7-trioxonan-2-yl) prop-2-enoate;octadecan-2-yl prop-2-enoate is sourced from PubChem (CID 138705747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).