1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl (E)-hex-3-enoate

C19H34O8 — CID 134155267

IUPAC1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl (E)-hex-3-enoate
SMILESCC/C=C/CC(=O)OCC1COCCOCCOCCOCCOCCO1
InChIInChI=1S/C19H34O8/c1-2-3-4-5-19(20)27-17-18-16-25-13-12-23-9-8-21-6-7-22-10-11-24-14-15-26-18/h3-4,18H,2,5-17H2,1H3/b4-3+
InChIKeyYMNMQXAERKOZET-ONEGZZNKSA-N
MW390.47 g/mol
LogP1.37
Rot. Bonds5

About 1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl (E)-hex-3-enoate

1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl (E)-hex-3-enoate (PubChem CID 134155267) has the molecular formula C19H34O8 and a molecular weight of 390.47 g/mol. Its IUPAC name is 1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl (E)-hex-3-enoate.

Molecular Properties

Compound Name1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl (E)-hex-3-enoate
PubChem CID134155267
Molecular FormulaC19H34O8
Molecular Weight390.47 g/mol
Exact Mass390.23
IUPAC Name1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl (E)-hex-3-enoate
SMILESCC/C=C/CC(=O)OCC1COCCOCCOCCOCCOCCO1
InChIInChI=1S/C19H34O8/c1-2-3-4-5-19(20)27-17-18-16-25-13-12-23-9-8-21-6-7-22-10-11-24-14-15-26-18/h3-4,18H,2,5-17H2,1H3/b4-3+
InChIKeyYMNMQXAERKOZET-ONEGZZNKSA-N
XLogP1.37
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl (E)-hex-3-enoate?
The IUPAC name of 1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl (E)-hex-3-enoate (CID 134155267) is 1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl (E)-hex-3-enoate.
What is the SMILES notation for 1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl (E)-hex-3-enoate?
The canonical SMILES for 1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl (E)-hex-3-enoate is CC/C=C/CC(=O)OCC1COCCOCCOCCOCCOCCO1.
What is the InChIKey of 1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl (E)-hex-3-enoate?
The InChIKey is YMNMQXAERKOZET-ONEGZZNKSA-N. The full InChI is InChI=1S/C19H34O8/c1-2-3-4-5-19(20)27-17-18-16-25-13-12-23-9-8-21-6-7-22-10-11-24-14-15-26-18/h3-4,18H,2,5-17H2,1H3/b4-3+.
What are the key properties of 1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl (E)-hex-3-enoate?
1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl (E)-hex-3-enoate has a molecular weight of 390.47 g/mol, XLogP of 1.37, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl (E)-hex-3-enoate is sourced from PubChem (CID 134155267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).