3-heptadec-11-enyl-2-(3-heptadec-11-enyloxan-2-yl)oxyoxane

C44H82O3 — CID 57189670

IUPAC3-heptadec-11-enyl-2-(3-heptadec-11-enyloxan-2-yl)oxyoxane
SMILESCCCCCC=CCCCCCCCCCCC1CCCOC1OC1OCCCC1CCCCCCCCCCC=CCCCCC
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
InChIKeyGBUPFCWPKUCPQY-UHFFFAOYSA-N
MW659.14 g/mol
LogP14.58
Rot. Bonds32

About 3-heptadec-11-enyl-2-(3-heptadec-11-enyloxan-2-yl)oxyoxane

3-heptadec-11-enyl-2-(3-heptadec-11-enyloxan-2-yl)oxyoxane (PubChem CID 57189670) has the molecular formula C44H82O3 and a molecular weight of 659.14 g/mol. Its IUPAC name is 3-heptadec-11-enyl-2-(3-heptadec-11-enyloxan-2-yl)oxyoxane.

Molecular Properties

Compound Name3-heptadec-11-enyl-2-(3-heptadec-11-enyloxan-2-yl)oxyoxane
PubChem CID57189670
Molecular FormulaC44H82O3
Molecular Weight659.14 g/mol
Exact Mass658.63
IUPAC Name3-heptadec-11-enyl-2-(3-heptadec-11-enyloxan-2-yl)oxyoxane
SMILESCCCCCC=CCCCCCCCCCCC1CCCOC1OC1OCCCC1CCCCCCCCCCC=CCCCCC
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
InChIKeyGBUPFCWPKUCPQY-UHFFFAOYSA-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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Related Compounds

Isotridecane, 1,1'-[(3,7-dimethyl-6-octen-1-ylidene)bis(oxy)]bis-
CID 106157
2H-Pyran, tetrahydro-2-[(9E)-9-tetradecen-1-yloxy]-
CID 6437003
1-Undecene, 11,11-bis((3,7-dimethyl-6-octenyl)oxy)-
CID 105589
2-[(9E)-9-Dodecen-1-yloxy]tetrahydro-2H-pyran
CID 14159698
2-[4-[(2Z,6Z)-cycloocta-2,6-dien-1-yl]butoxy]oxane
CID 11108235
2-[6-[(2Z,6Z)-cycloocta-2,6-dien-1-yl]hexoxy]oxane
CID 11822465
2H-Pyran, tetrahydro-2-(9-tetradecen-1-yloxy)-
CID 103547
2H-Pyran, tetrahydro-2-((11E)-11-tetradecen-1-yloxy)-
CID 6436684
2H-Pyran, 2-[(8E)-8-dodecenyloxy]tetrahydro-
CID 6437906
8-Hexadecene, 1,1-diethoxy-14-methyl-, (8Z)-
CID 20841393
8-Hexadecene, 1,1-dimethoxy-14-methyl-, (8Z)-
CID 21770566
2-(4-Fluorocyclohex-3-en-1-yl)-5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane
CID 22910571

Frequently Asked Questions

What is the IUPAC name of 3-heptadec-11-enyl-2-(3-heptadec-11-enyloxan-2-yl)oxyoxane?
The IUPAC name of 3-heptadec-11-enyl-2-(3-heptadec-11-enyloxan-2-yl)oxyoxane (CID 57189670) is 3-heptadec-11-enyl-2-(3-heptadec-11-enyloxan-2-yl)oxyoxane.
What is the SMILES notation for 3-heptadec-11-enyl-2-(3-heptadec-11-enyloxan-2-yl)oxyoxane?
The canonical SMILES for 3-heptadec-11-enyl-2-(3-heptadec-11-enyloxan-2-yl)oxyoxane is CCCCCC=CCCCCCCCCCCC1CCCOC1OC1OCCCC1CCCCCCCCCCC=CCCCCC.
What is the InChIKey of 3-heptadec-11-enyl-2-(3-heptadec-11-enyloxan-2-yl)oxyoxane?
The InChIKey is GBUPFCWPKUCPQY-UHFFFAOYSA-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.
What are the key properties of 3-heptadec-11-enyl-2-(3-heptadec-11-enyloxan-2-yl)oxyoxane?
3-heptadec-11-enyl-2-(3-heptadec-11-enyloxan-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-heptadec-11-enyl-2-(3-heptadec-11-enyloxan-2-yl)oxyoxane is sourced from PubChem (CID 57189670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).