methanol;(2E,4Z,13Z)-18-[2-(methylamino)prop-2-enylamino]octadeca-2,4,13-trien-3-ol

C23H44N2O2 — CID 145234846

IUPACmethanol;(2E,4Z,13Z)-18-[2-(methylamino)prop-2-enylamino]octadeca-2,4,13-trien-3-ol
SMILESC=C(CNCCCC/C=C\CCCCCCC/C=C\C(O)=C/C)NC.CO
InChIInChI=1S/C22H40N2O.CH4O/c1-4-22(25)18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-24-20-21(2)23-3;1-2/h4,9,11,16,18,23-25H,2,5-8,10,12-15,17,19-20H2,1,3H3;2H,1H3/b11-9-,18-16-,22-4+;
InChIKeySEMZTWINDDGOGG-UPUCXSDXSA-N
MW380.62 g/mol
LogP5.39
Rot. Bonds17

About methanol;(2E,4Z,13Z)-18-[2-(methylamino)prop-2-enylamino]octadeca-2,4,13-trien-3-ol

methanol;(2E,4Z,13Z)-18-[2-(methylamino)prop-2-enylamino]octadeca-2,4,13-trien-3-ol (PubChem CID 145234846) has the molecular formula C23H44N2O2 and a molecular weight of 380.62 g/mol. Its IUPAC name is methanol;(2E,4Z,13Z)-18-[2-(methylamino)prop-2-enylamino]octadeca-2,4,13-trien-3-ol.

Molecular Properties

Compound Namemethanol;(2E,4Z,13Z)-18-[2-(methylamino)prop-2-enylamino]octadeca-2,4,13-trien-3-ol
PubChem CID145234846
Molecular FormulaC23H44N2O2
Molecular Weight380.62 g/mol
Exact Mass380.34
IUPAC Namemethanol;(2E,4Z,13Z)-18-[2-(methylamino)prop-2-enylamino]octadeca-2,4,13-trien-3-ol
SMILESC=C(CNCCCC/C=C\CCCCCCC/C=C\C(O)=C/C)NC.CO
InChIInChI=1S/C22H40N2O.CH4O/c1-4-22(25)18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-24-20-21(2)23-3;1-2/h4,9,11,16,18,23-25H,2,5-8,10,12-15,17,19-20H2,1,3H3;2H,1H3/b11-9-,18-16-,22-4+;
InChIKeySEMZTWINDDGOGG-UPUCXSDXSA-N
XLogP5.39
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.62
LogP ≤ 55.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methanol;(2E,4Z,13Z)-18-[2-(methylamino)prop-2-enylamino]octadeca-2,4,13-trien-3-ol?
The IUPAC name of methanol;(2E,4Z,13Z)-18-[2-(methylamino)prop-2-enylamino]octadeca-2,4,13-trien-3-ol (CID 145234846) is methanol;(2E,4Z,13Z)-18-[2-(methylamino)prop-2-enylamino]octadeca-2,4,13-trien-3-ol.
What is the SMILES notation for methanol;(2E,4Z,13Z)-18-[2-(methylamino)prop-2-enylamino]octadeca-2,4,13-trien-3-ol?
The canonical SMILES for methanol;(2E,4Z,13Z)-18-[2-(methylamino)prop-2-enylamino]octadeca-2,4,13-trien-3-ol is C=C(CNCCCC/C=C\CCCCCCC/C=C\C(O)=C/C)NC.CO.
What is the InChIKey of methanol;(2E,4Z,13Z)-18-[2-(methylamino)prop-2-enylamino]octadeca-2,4,13-trien-3-ol?
The InChIKey is SEMZTWINDDGOGG-UPUCXSDXSA-N. The full InChI is InChI=1S/C22H40N2O.CH4O/c1-4-22(25)18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-24-20-21(2)23-3;1-2/h4,9,11,16,18,23-25H,2,5-8,10,12-15,17,19-20H2,1,3H3;2H,1H3/b11-9-,18-16-,22-4+;.
What are the key properties of methanol;(2E,4Z,13Z)-18-[2-(methylamino)prop-2-enylamino]octadeca-2,4,13-trien-3-ol?
methanol;(2E,4Z,13Z)-18-[2-(methylamino)prop-2-enylamino]octadeca-2,4,13-trien-3-ol has a molecular weight of 380.62 g/mol, XLogP of 5.39, 17 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;(2E,4Z,13Z)-18-[2-(methylamino)prop-2-enylamino]octadeca-2,4,13-trien-3-ol is sourced from PubChem (CID 145234846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).