(4Z,7Z)-1-[2-hydroxyethyl-[(4Z,7Z)-2-hydroxytrideca-4,7-dienyl]amino]trideca-4,7-dien-2-ol

C28H51NO3 — CID 171428799

IUPAC(4Z,7Z)-1-[2-hydroxyethyl-[(4Z,7Z)-2-hydroxytrideca-4,7-dienyl]amino]trideca-4,7-dien-2-ol
SMILESCCCCC/C=C\C/C=C\CC(O)CN(CCO)CC(O)C/C=C\C/C=C\CCCCC
InChIInChI=1S/C28H51NO3/c1-3-5-7-9-11-13-15-17-19-21-27(31)25-29(23-24-30)26-28(32)22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,27-28,30-32H,3-10,15-16,21-26H2,1-2H3/b13-11-,14-12-,19-17-,20-18-
InChIKeyRVYYISFEDKPCIJ-MAZCIEHSSA-N
MW449.72 g/mol
LogP5.95
Rot. Bonds22

About (4Z,7Z)-1-[2-hydroxyethyl-[(4Z,7Z)-2-hydroxytrideca-4,7-dienyl]amino]trideca-4,7-dien-2-ol

(4Z,7Z)-1-[2-hydroxyethyl-[(4Z,7Z)-2-hydroxytrideca-4,7-dienyl]amino]trideca-4,7-dien-2-ol (PubChem CID 171428799) has the molecular formula C28H51NO3 and a molecular weight of 449.72 g/mol. Its IUPAC name is (4Z,7Z)-1-[2-hydroxyethyl-[(4Z,7Z)-2-hydroxytrideca-4,7-dienyl]amino]trideca-4,7-dien-2-ol.

Molecular Properties

Compound Name(4Z,7Z)-1-[2-hydroxyethyl-[(4Z,7Z)-2-hydroxytrideca-4,7-dienyl]amino]trideca-4,7-dien-2-ol
PubChem CID171428799
Molecular FormulaC28H51NO3
Molecular Weight449.72 g/mol
Exact Mass449.39
IUPAC Name(4Z,7Z)-1-[2-hydroxyethyl-[(4Z,7Z)-2-hydroxytrideca-4,7-dienyl]amino]trideca-4,7-dien-2-ol
SMILESCCCCC/C=C\C/C=C\CC(O)CN(CCO)CC(O)C/C=C\C/C=C\CCCCC
InChIInChI=1S/C28H51NO3/c1-3-5-7-9-11-13-15-17-19-21-27(31)25-29(23-24-30)26-28(32)22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,27-28,30-32H,3-10,15-16,21-26H2,1-2H3/b13-11-,14-12-,19-17-,20-18-
InChIKeyRVYYISFEDKPCIJ-MAZCIEHSSA-N
XLogP5.95
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.72
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 (4Z,7Z)-1-[2-hydroxyethyl-[(4Z,7Z)-2-hydroxytrideca-4,7-dienyl]amino]trideca-4,7-dien-2-ol?
The IUPAC name of (4Z,7Z)-1-[2-hydroxyethyl-[(4Z,7Z)-2-hydroxytrideca-4,7-dienyl]amino]trideca-4,7-dien-2-ol (CID 171428799) is (4Z,7Z)-1-[2-hydroxyethyl-[(4Z,7Z)-2-hydroxytrideca-4,7-dienyl]amino]trideca-4,7-dien-2-ol.
What is the SMILES notation for (4Z,7Z)-1-[2-hydroxyethyl-[(4Z,7Z)-2-hydroxytrideca-4,7-dienyl]amino]trideca-4,7-dien-2-ol?
The canonical SMILES for (4Z,7Z)-1-[2-hydroxyethyl-[(4Z,7Z)-2-hydroxytrideca-4,7-dienyl]amino]trideca-4,7-dien-2-ol is CCCCC/C=C\C/C=C\CC(O)CN(CCO)CC(O)C/C=C\C/C=C\CCCCC.
What is the InChIKey of (4Z,7Z)-1-[2-hydroxyethyl-[(4Z,7Z)-2-hydroxytrideca-4,7-dienyl]amino]trideca-4,7-dien-2-ol?
The InChIKey is RVYYISFEDKPCIJ-MAZCIEHSSA-N. The full InChI is InChI=1S/C28H51NO3/c1-3-5-7-9-11-13-15-17-19-21-27(31)25-29(23-24-30)26-28(32)22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,27-28,30-32H,3-10,15-16,21-26H2,1-2H3/b13-11-,14-12-,19-17-,20-18-.
What are the key properties of (4Z,7Z)-1-[2-hydroxyethyl-[(4Z,7Z)-2-hydroxytrideca-4,7-dienyl]amino]trideca-4,7-dien-2-ol?
(4Z,7Z)-1-[2-hydroxyethyl-[(4Z,7Z)-2-hydroxytrideca-4,7-dienyl]amino]trideca-4,7-dien-2-ol has a molecular weight of 449.72 g/mol, XLogP of 5.95, 22 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,7Z)-1-[2-hydroxyethyl-[(4Z,7Z)-2-hydroxytrideca-4,7-dienyl]amino]trideca-4,7-dien-2-ol is sourced from PubChem (CID 171428799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).