7-[4-(dipropylamino)butyl]-1-[(3E,12Z)-henicosa-3,12-dien-4-yl]oxytetradecan-7-ol

C45H89NO2 — CID 166988060

IUPAC7-[4-(dipropylamino)butyl]-1-[(3E,12Z)-henicosa-3,12-dien-4-yl]oxytetradecan-7-ol
SMILESCC/C=C(\CCCCCCC/C=C\CCCCCCCC)OCCCCCCC(O)(CCCCCCC)CCCCN(CCC)CCC
InChIInChI=1S/C45H89NO2/c1-6-11-13-15-16-17-18-19-20-21-22-23-24-25-29-36-44(35-8-3)48-43-34-28-27-31-38-45(47,37-30-26-14-12-7-2)39-32-33-42-46(40-9-4)41-10-5/h19-20,35,47H,6-18,21-34,36-43H2,1-5H3/b20-19-,44-35+
InChIKeyDNYOHXKKVIUMMQ-SJWSEOOOSA-N
MW676.21 g/mol
LogP14.67
Rot. Bonds39

About 7-[4-(dipropylamino)butyl]-1-[(3E,12Z)-henicosa-3,12-dien-4-yl]oxytetradecan-7-ol

7-[4-(dipropylamino)butyl]-1-[(3E,12Z)-henicosa-3,12-dien-4-yl]oxytetradecan-7-ol (PubChem CID 166988060) has the molecular formula C45H89NO2 and a molecular weight of 676.21 g/mol. Its IUPAC name is 7-[4-(dipropylamino)butyl]-1-[(3E,12Z)-henicosa-3,12-dien-4-yl]oxytetradecan-7-ol.

Molecular Properties

Compound Name7-[4-(dipropylamino)butyl]-1-[(3E,12Z)-henicosa-3,12-dien-4-yl]oxytetradecan-7-ol
PubChem CID166988060
Molecular FormulaC45H89NO2
Molecular Weight676.21 g/mol
Exact Mass675.69
IUPAC Name7-[4-(dipropylamino)butyl]-1-[(3E,12Z)-henicosa-3,12-dien-4-yl]oxytetradecan-7-ol
SMILESCC/C=C(\CCCCCCC/C=C\CCCCCCCC)OCCCCCCC(O)(CCCCCCC)CCCCN(CCC)CCC
InChIInChI=1S/C45H89NO2/c1-6-11-13-15-16-17-18-19-20-21-22-23-24-25-29-36-44(35-8-3)48-43-34-28-27-31-38-45(47,37-30-26-14-12-7-2)39-32-33-42-46(40-9-4)41-10-5/h19-20,35,47H,6-18,21-34,36-43H2,1-5H3/b20-19-,44-35+
InChIKeyDNYOHXKKVIUMMQ-SJWSEOOOSA-N
XLogP14.67
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds39
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.21
LogP ≤ 514.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 7-[4-(dipropylamino)butyl]-1-[(3E,12Z)-henicosa-3,12-dien-4-yl]oxytetradecan-7-ol?
The IUPAC name of 7-[4-(dipropylamino)butyl]-1-[(3E,12Z)-henicosa-3,12-dien-4-yl]oxytetradecan-7-ol (CID 166988060) is 7-[4-(dipropylamino)butyl]-1-[(3E,12Z)-henicosa-3,12-dien-4-yl]oxytetradecan-7-ol.
What is the SMILES notation for 7-[4-(dipropylamino)butyl]-1-[(3E,12Z)-henicosa-3,12-dien-4-yl]oxytetradecan-7-ol?
The canonical SMILES for 7-[4-(dipropylamino)butyl]-1-[(3E,12Z)-henicosa-3,12-dien-4-yl]oxytetradecan-7-ol is CC/C=C(\CCCCCCC/C=C\CCCCCCCC)OCCCCCCC(O)(CCCCCCC)CCCCN(CCC)CCC.
What is the InChIKey of 7-[4-(dipropylamino)butyl]-1-[(3E,12Z)-henicosa-3,12-dien-4-yl]oxytetradecan-7-ol?
The InChIKey is DNYOHXKKVIUMMQ-SJWSEOOOSA-N. The full InChI is InChI=1S/C45H89NO2/c1-6-11-13-15-16-17-18-19-20-21-22-23-24-25-29-36-44(35-8-3)48-43-34-28-27-31-38-45(47,37-30-26-14-12-7-2)39-32-33-42-46(40-9-4)41-10-5/h19-20,35,47H,6-18,21-34,36-43H2,1-5H3/b20-19-,44-35+.
What are the key properties of 7-[4-(dipropylamino)butyl]-1-[(3E,12Z)-henicosa-3,12-dien-4-yl]oxytetradecan-7-ol?
7-[4-(dipropylamino)butyl]-1-[(3E,12Z)-henicosa-3,12-dien-4-yl]oxytetradecan-7-ol has a molecular weight of 676.21 g/mol, XLogP of 14.67, 39 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(dipropylamino)butyl]-1-[(3E,12Z)-henicosa-3,12-dien-4-yl]oxytetradecan-7-ol is sourced from PubChem (CID 166988060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).