3-[(Z)-heptadec-11-enyl]-2-[3-[(Z)-heptadec-11-enyl]oxan-2-yl]oxyoxane

C44H82O3 — CID 70570149

IUPAC3-[(Z)-heptadec-11-enyl]-2-[3-[(Z)-heptadec-11-enyl]oxan-2-yl]oxyoxane
SMILESCCCCC/C=C\CCCCCCCCCCC1CCCOC1OC1OCCCC1CCCCCCCCCC/C=C\CCCCC
InChIInChI=1S/C44H82O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-41-37-33-39-45-43(41)47-44-42(38-34-40-46-44)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,41-44H,3-10,15-40H2,1-2H3/b13-11-,14-12-
InChIKeyGBUPFCWPKUCPQY-XSYHWHKQSA-N
MW659.14 g/mol
LogP14.58
Rot. Bonds32

About 3-[(Z)-heptadec-11-enyl]-2-[3-[(Z)-heptadec-11-enyl]oxan-2-yl]oxyoxane

3-[(Z)-heptadec-11-enyl]-2-[3-[(Z)-heptadec-11-enyl]oxan-2-yl]oxyoxane (PubChem CID 70570149) has the molecular formula C44H82O3 and a molecular weight of 659.14 g/mol. Its IUPAC name is 3-[(Z)-heptadec-11-enyl]-2-[3-[(Z)-heptadec-11-enyl]oxan-2-yl]oxyoxane.

Molecular Properties

Compound Name3-[(Z)-heptadec-11-enyl]-2-[3-[(Z)-heptadec-11-enyl]oxan-2-yl]oxyoxane
PubChem CID70570149
Molecular FormulaC44H82O3
Molecular Weight659.14 g/mol
Exact Mass658.63
IUPAC Name3-[(Z)-heptadec-11-enyl]-2-[3-[(Z)-heptadec-11-enyl]oxan-2-yl]oxyoxane
SMILESCCCCC/C=C\CCCCCCCCCCC1CCCOC1OC1OCCCC1CCCCCCCCCC/C=C\CCCCC
InChIInChI=1S/C44H82O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-41-37-33-39-45-43(41)47-44-42(38-34-40-46-44)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,41-44H,3-10,15-40H2,1-2H3/b13-11-,14-12-
InChIKeyGBUPFCWPKUCPQY-XSYHWHKQSA-N
XLogP14.58
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.14
LogP ≤ 514.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-heptadec-11-enyl]-2-[3-[(Z)-heptadec-11-enyl]oxan-2-yl]oxyoxane?
The IUPAC name of 3-[(Z)-heptadec-11-enyl]-2-[3-[(Z)-heptadec-11-enyl]oxan-2-yl]oxyoxane (CID 70570149) is 3-[(Z)-heptadec-11-enyl]-2-[3-[(Z)-heptadec-11-enyl]oxan-2-yl]oxyoxane.
What is the SMILES notation for 3-[(Z)-heptadec-11-enyl]-2-[3-[(Z)-heptadec-11-enyl]oxan-2-yl]oxyoxane?
The canonical SMILES for 3-[(Z)-heptadec-11-enyl]-2-[3-[(Z)-heptadec-11-enyl]oxan-2-yl]oxyoxane is CCCCC/C=C\CCCCCCCCCCC1CCCOC1OC1OCCCC1CCCCCCCCCC/C=C\CCCCC.
What is the InChIKey of 3-[(Z)-heptadec-11-enyl]-2-[3-[(Z)-heptadec-11-enyl]oxan-2-yl]oxyoxane?
The InChIKey is GBUPFCWPKUCPQY-XSYHWHKQSA-N. The full InChI is InChI=1S/C44H82O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-41-37-33-39-45-43(41)47-44-42(38-34-40-46-44)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,41-44H,3-10,15-40H2,1-2H3/b13-11-,14-12-.
What are the key properties of 3-[(Z)-heptadec-11-enyl]-2-[3-[(Z)-heptadec-11-enyl]oxan-2-yl]oxyoxane?
3-[(Z)-heptadec-11-enyl]-2-[3-[(Z)-heptadec-11-enyl]oxan-2-yl]oxyoxane has a molecular weight of 659.14 g/mol, XLogP of 14.58, 32 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-heptadec-11-enyl]-2-[3-[(Z)-heptadec-11-enyl]oxan-2-yl]oxyoxane is sourced from PubChem (CID 70570149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).