ethyl 2-[(4-hexadecyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]acetate

C39H60O8 — CID 11239228

IUPACethyl 2-[(4-hexadecyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]acetate
SMILESCCCCCCCCCCCCCCCCC1(OCC(=O)OCC)COc2ccccc2OCCOCCOc2ccccc2OC1
InChIInChI=1S/C39H60O8/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-21-26-39(47-31-38(40)42-4-2)32-45-36-24-19-17-22-34(36)43-29-27-41-28-30-44-35-23-18-20-25-37(35)46-33-39/h17-20,22-25H,3-16,21,26-33H2,1-2H3
InChIKeyFLLXVUXMQKILQT-UHFFFAOYSA-N
MW656.90 g/mol
LogP9.12
Rot. Bonds19

About ethyl 2-[(4-hexadecyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]acetate

ethyl 2-[(4-hexadecyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]acetate (PubChem CID 11239228) has the molecular formula C39H60O8 and a molecular weight of 656.90 g/mol. Its IUPAC name is ethyl 2-[(4-hexadecyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]acetate.

Molecular Properties

Compound Nameethyl 2-[(4-hexadecyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]acetate
PubChem CID11239228
Molecular FormulaC39H60O8
Molecular Weight656.90 g/mol
Exact Mass656.43
IUPAC Nameethyl 2-[(4-hexadecyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]acetate
SMILESCCCCCCCCCCCCCCCCC1(OCC(=O)OCC)COc2ccccc2OCCOCCOc2ccccc2OC1
InChIInChI=1S/C39H60O8/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-21-26-39(47-31-38(40)42-4-2)32-45-36-24-19-17-22-34(36)43-29-27-41-28-30-44-35-23-18-20-25-37(35)46-33-39/h17-20,22-25H,3-16,21,26-33H2,1-2H3
InChIKeyFLLXVUXMQKILQT-UHFFFAOYSA-N
XLogP9.12
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.90
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-[(4-hexadecyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]acetate with MolForge

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Related Compounds

2-[(4-decyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]acetic acid
CID 14747268
2-[(4-decyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]-N-hydroxyacetamide
CID 10792957
2-[(4-decyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]-N-phenylmethoxyacetamide
CID 10699422
2-[(4-decyl-2,6,13,17-tetraoxatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-4-yl)oxy]acetic acid
CID 14747267
ethyl 2-[(4-propan-2-yl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]acetate
CID 11167412
(4-butyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxymethyl-ethoxyphosphinic acid
CID 101111214
ethyl 2-(4-hydroxy-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)acetate
CID 10993729
3,3-dibutyl-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-triene
CID 21490320
ethoxyethane;2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-triene;oxaldehyde
CID 88716262
2-(2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yloxy)octanoic acid
CID 12883222
[(3S)-3-heptyl-2H-1,4-benzodioxin-3-yl]methanol
CID 124674979
[(3R)-3-heptyl-2H-1,4-benzodioxin-3-yl]methanol
CID 124674980

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-hexadecyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]acetate?
The IUPAC name of ethyl 2-[(4-hexadecyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]acetate (CID 11239228) is ethyl 2-[(4-hexadecyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]acetate.
What is the SMILES notation for ethyl 2-[(4-hexadecyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]acetate?
The canonical SMILES for ethyl 2-[(4-hexadecyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]acetate is CCCCCCCCCCCCCCCCC1(OCC(=O)OCC)COc2ccccc2OCCOCCOc2ccccc2OC1.
What is the InChIKey of ethyl 2-[(4-hexadecyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]acetate?
The InChIKey is FLLXVUXMQKILQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H60O8/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-21-26-39(47-31-38(40)42-4-2)32-45-36-24-19-17-22-34(36)43-29-27-41-28-30-44-35-23-18-20-25-37(35)46-33-39/h17-20,22-25H,3-16,21,26-33H2,1-2H3.
What are the key properties of ethyl 2-[(4-hexadecyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]acetate?
ethyl 2-[(4-hexadecyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]acetate has a molecular weight of 656.90 g/mol, XLogP of 9.12, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-hexadecyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]acetate is sourced from PubChem (CID 11239228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).