2-ethylhexyl 3-[2,4-di(heptan-3-yl)-6-oxo-5-oxaspiro[2.4]heptan-2-yl]octadecanoate

C46H86O4 — CID 59791299

IUPAC2-ethylhexyl 3-[2,4-di(heptan-3-yl)-6-oxo-5-oxaspiro[2.4]heptan-2-yl]octadecanoate
SMILESCCCCCCCCCCCCCCCC(CC(=O)OCC(CC)CCCC)C1(C(CC)CCCC)CC12CC(=O)OC2C(CC)CCCC
InChIInChI=1S/C46H86O4/c1-8-15-19-20-21-22-23-24-25-26-27-28-29-33-41(34-42(47)49-36-38(12-5)30-16-9-2)46(40(14-7)32-18-11-4)37-45(46)35-43(48)50-44(45)39(13-6)31-17-10-3/h38-41,44H,8-37H2,1-7H3
InChIKeyBFYXPJOBCRIVHD-UHFFFAOYSA-N
MW703.19 g/mol
LogP14.36
Rot. Bonds33

About 2-ethylhexyl 3-[2,4-di(heptan-3-yl)-6-oxo-5-oxaspiro[2.4]heptan-2-yl]octadecanoate

2-ethylhexyl 3-[2,4-di(heptan-3-yl)-6-oxo-5-oxaspiro[2.4]heptan-2-yl]octadecanoate (PubChem CID 59791299) has the molecular formula C46H86O4 and a molecular weight of 703.19 g/mol. Its IUPAC name is 2-ethylhexyl 3-[2,4-di(heptan-3-yl)-6-oxo-5-oxaspiro[2.4]heptan-2-yl]octadecanoate.

Molecular Properties

Compound Name2-ethylhexyl 3-[2,4-di(heptan-3-yl)-6-oxo-5-oxaspiro[2.4]heptan-2-yl]octadecanoate
PubChem CID59791299
Molecular FormulaC46H86O4
Molecular Weight703.19 g/mol
Exact Mass702.65
IUPAC Name2-ethylhexyl 3-[2,4-di(heptan-3-yl)-6-oxo-5-oxaspiro[2.4]heptan-2-yl]octadecanoate
SMILESCCCCCCCCCCCCCCCC(CC(=O)OCC(CC)CCCC)C1(C(CC)CCCC)CC12CC(=O)OC2C(CC)CCCC
InChIInChI=1S/C46H86O4/c1-8-15-19-20-21-22-23-24-25-26-27-28-29-33-41(34-42(47)49-36-38(12-5)30-16-9-2)46(40(14-7)32-18-11-4)37-45(46)35-43(48)50-44(45)39(13-6)31-17-10-3/h38-41,44H,8-37H2,1-7H3
InChIKeyBFYXPJOBCRIVHD-UHFFFAOYSA-N
XLogP14.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.19
LogP ≤ 514.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-ethylhexyl 3-[2,4-di(heptan-3-yl)-6-oxo-5-oxaspiro[2.4]heptan-2-yl]octadecanoate with MolForge

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Related Compounds

2-ethylhexyl 3-hexylundecanoate
CID 23148711
2-ethyltridecyl propanoate
CID 172787512
2-ethylhexyl 11-(1,3,5-trioxan-2-yl)henicosanoate
CID 174899861
2-ethylhexyl 9-ethyloctadecanoate
CID 166859369
2-ethylhexyl 9-(octadecanoyloxymethyl)octadecanoate
CID 146576807
2-ethylhexadecyl octadecanoate
CID 23363420
2-ethylundecyl nonanoate
CID 176969573
bis(2-ethylhexyl) 3-ethyltetradecanedioate
CID 89440286
bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357
bis(2-ethylhexyl) nonanedioate
CID 7642
bis(2-ethylhexyl propanoate);hydroxylamine
CID 88651509
3-ethyl-16-(2-ethylhexoxy)-16-oxohexadecanoic acid
CID 174745096

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 3-[2,4-di(heptan-3-yl)-6-oxo-5-oxaspiro[2.4]heptan-2-yl]octadecanoate?
The IUPAC name of 2-ethylhexyl 3-[2,4-di(heptan-3-yl)-6-oxo-5-oxaspiro[2.4]heptan-2-yl]octadecanoate (CID 59791299) is 2-ethylhexyl 3-[2,4-di(heptan-3-yl)-6-oxo-5-oxaspiro[2.4]heptan-2-yl]octadecanoate.
What is the SMILES notation for 2-ethylhexyl 3-[2,4-di(heptan-3-yl)-6-oxo-5-oxaspiro[2.4]heptan-2-yl]octadecanoate?
The canonical SMILES for 2-ethylhexyl 3-[2,4-di(heptan-3-yl)-6-oxo-5-oxaspiro[2.4]heptan-2-yl]octadecanoate is CCCCCCCCCCCCCCCC(CC(=O)OCC(CC)CCCC)C1(C(CC)CCCC)CC12CC(=O)OC2C(CC)CCCC.
What is the InChIKey of 2-ethylhexyl 3-[2,4-di(heptan-3-yl)-6-oxo-5-oxaspiro[2.4]heptan-2-yl]octadecanoate?
The InChIKey is BFYXPJOBCRIVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H86O4/c1-8-15-19-20-21-22-23-24-25-26-27-28-29-33-41(34-42(47)49-36-38(12-5)30-16-9-2)46(40(14-7)32-18-11-4)37-45(46)35-43(48)50-44(45)39(13-6)31-17-10-3/h38-41,44H,8-37H2,1-7H3.
What are the key properties of 2-ethylhexyl 3-[2,4-di(heptan-3-yl)-6-oxo-5-oxaspiro[2.4]heptan-2-yl]octadecanoate?
2-ethylhexyl 3-[2,4-di(heptan-3-yl)-6-oxo-5-oxaspiro[2.4]heptan-2-yl]octadecanoate has a molecular weight of 703.19 g/mol, XLogP of 14.36, 33 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 3-[2,4-di(heptan-3-yl)-6-oxo-5-oxaspiro[2.4]heptan-2-yl]octadecanoate is sourced from PubChem (CID 59791299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).