2-[(7Z,10Z,13Z,16Z,19Z,22Z)-pentacosa-7,10,13,16,19,22-hexaenoxy]oxane

C30H48O2 — CID 168849734

IUPAC2-[(7Z,10Z,13Z,16Z,19Z,22Z)-pentacosa-7,10,13,16,19,22-hexaenoxy]oxane
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCOC1CCCCO1
InChIInChI=1S/C30H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-28-31-30-27-24-26-29-32-30/h3-4,6-7,9-10,12-13,15-16,18-19,30H,2,5,8,11,14,17,20-29H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
InChIKeyNHPXXRVLLNCEQE-KUBAVDMBSA-N
MW440.71 g/mol
LogP9.18
Rot. Bonds19

About 2-[(7Z,10Z,13Z,16Z,19Z,22Z)-pentacosa-7,10,13,16,19,22-hexaenoxy]oxane

2-[(7Z,10Z,13Z,16Z,19Z,22Z)-pentacosa-7,10,13,16,19,22-hexaenoxy]oxane (PubChem CID 168849734) has the molecular formula C30H48O2 and a molecular weight of 440.71 g/mol. Its IUPAC name is 2-[(7Z,10Z,13Z,16Z,19Z,22Z)-pentacosa-7,10,13,16,19,22-hexaenoxy]oxane.

Molecular Properties

Compound Name2-[(7Z,10Z,13Z,16Z,19Z,22Z)-pentacosa-7,10,13,16,19,22-hexaenoxy]oxane
PubChem CID168849734
Molecular FormulaC30H48O2
Molecular Weight440.71 g/mol
Exact Mass440.37
IUPAC Name2-[(7Z,10Z,13Z,16Z,19Z,22Z)-pentacosa-7,10,13,16,19,22-hexaenoxy]oxane
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCOC1CCCCO1
InChIInChI=1S/C30H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-28-31-30-27-24-26-29-32-30/h3-4,6-7,9-10,12-13,15-16,18-19,30H,2,5,8,11,14,17,20-29H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
InChIKeyNHPXXRVLLNCEQE-KUBAVDMBSA-N
XLogP9.18
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.71
LogP ≤ 59.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-[(7Z,10Z,13Z,16Z,19Z,22Z)-pentacosa-7,10,13,16,19,22-hexaenoxy]oxane?
The IUPAC name of 2-[(7Z,10Z,13Z,16Z,19Z,22Z)-pentacosa-7,10,13,16,19,22-hexaenoxy]oxane (CID 168849734) is 2-[(7Z,10Z,13Z,16Z,19Z,22Z)-pentacosa-7,10,13,16,19,22-hexaenoxy]oxane.
What is the SMILES notation for 2-[(7Z,10Z,13Z,16Z,19Z,22Z)-pentacosa-7,10,13,16,19,22-hexaenoxy]oxane?
The canonical SMILES for 2-[(7Z,10Z,13Z,16Z,19Z,22Z)-pentacosa-7,10,13,16,19,22-hexaenoxy]oxane is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCOC1CCCCO1.
What is the InChIKey of 2-[(7Z,10Z,13Z,16Z,19Z,22Z)-pentacosa-7,10,13,16,19,22-hexaenoxy]oxane?
The InChIKey is NHPXXRVLLNCEQE-KUBAVDMBSA-N. The full InChI is InChI=1S/C30H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-28-31-30-27-24-26-29-32-30/h3-4,6-7,9-10,12-13,15-16,18-19,30H,2,5,8,11,14,17,20-29H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-.
What are the key properties of 2-[(7Z,10Z,13Z,16Z,19Z,22Z)-pentacosa-7,10,13,16,19,22-hexaenoxy]oxane?
2-[(7Z,10Z,13Z,16Z,19Z,22Z)-pentacosa-7,10,13,16,19,22-hexaenoxy]oxane has a molecular weight of 440.71 g/mol, XLogP of 9.18, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7Z,10Z,13Z,16Z,19Z,22Z)-pentacosa-7,10,13,16,19,22-hexaenoxy]oxane is sourced from PubChem (CID 168849734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).