4-butyl-2-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-2-methyl-1,3-dioxolane

C45H82O3 — CID 58069843

IUPAC4-butyl-2-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-2-methyl-1,3-dioxolane
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)OC1(C)OCC(CCCC)O1
InChIInChI=1S/C45H82O3/c1-5-8-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40-43(47-45(4)46-42-44(48-45)39-10-7-3)41-38-36-34-32-30-28-26-24-22-20-18-16-14-12-9-6-2/h15-18,21-24,43-44H,5-14,19-20,25-42H2,1-4H3/b17-15-,18-16-,23-21-,24-22-
InChIKeyHMYQEDRNUJEJHQ-MLLZQYMOSA-N
MW671.15 g/mol
LogP15.06
Rot. Bonds35

About 4-butyl-2-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-2-methyl-1,3-dioxolane

4-butyl-2-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-2-methyl-1,3-dioxolane (PubChem CID 58069843) has the molecular formula C45H82O3 and a molecular weight of 671.15 g/mol. Its IUPAC name is 4-butyl-2-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-2-methyl-1,3-dioxolane.

Molecular Properties

Compound Name4-butyl-2-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-2-methyl-1,3-dioxolane
PubChem CID58069843
Molecular FormulaC45H82O3
Molecular Weight671.15 g/mol
Exact Mass670.63
IUPAC Name4-butyl-2-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-2-methyl-1,3-dioxolane
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)OC1(C)OCC(CCCC)O1
InChIInChI=1S/C45H82O3/c1-5-8-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40-43(47-45(4)46-42-44(48-45)39-10-7-3)41-38-36-34-32-30-28-26-24-22-20-18-16-14-12-9-6-2/h15-18,21-24,43-44H,5-14,19-20,25-42H2,1-4H3/b17-15-,18-16-,23-21-,24-22-
InChIKeyHMYQEDRNUJEJHQ-MLLZQYMOSA-N
XLogP15.06
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.15
LogP ≤ 515.06
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 4-butyl-2-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-2-methyl-1,3-dioxolane?
The IUPAC name of 4-butyl-2-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-2-methyl-1,3-dioxolane (CID 58069843) is 4-butyl-2-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-2-methyl-1,3-dioxolane.
What is the SMILES notation for 4-butyl-2-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-2-methyl-1,3-dioxolane?
The canonical SMILES for 4-butyl-2-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-2-methyl-1,3-dioxolane is CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)OC1(C)OCC(CCCC)O1.
What is the InChIKey of 4-butyl-2-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-2-methyl-1,3-dioxolane?
The InChIKey is HMYQEDRNUJEJHQ-MLLZQYMOSA-N. The full InChI is InChI=1S/C45H82O3/c1-5-8-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40-43(47-45(4)46-42-44(48-45)39-10-7-3)41-38-36-34-32-30-28-26-24-22-20-18-16-14-12-9-6-2/h15-18,21-24,43-44H,5-14,19-20,25-42H2,1-4H3/b17-15-,18-16-,23-21-,24-22-.
What are the key properties of 4-butyl-2-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-2-methyl-1,3-dioxolane?
4-butyl-2-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-2-methyl-1,3-dioxolane has a molecular weight of 671.15 g/mol, XLogP of 15.06, 35 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-2-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-2-methyl-1,3-dioxolane is sourced from PubChem (CID 58069843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).