(2Z,4E)-3-[[2-[[(2Z)-2-ethenyl-3-hydroxypenta-2,4-dienyl]amino]ethyl-[(E,2Z)-2-ethylidene-3-hydroxypent-3-enyl]amino]methyl]hepta-2,4-dien-4-ol

C24H38N2O3 — CID 139542367

IUPAC(2Z,4E)-3-[[2-[[(2Z)-2-ethenyl-3-hydroxypenta-2,4-dienyl]amino]ethyl-[(E,2Z)-2-ethylidene-3-hydroxypent-3-enyl]amino]methyl]hepta-2,4-dien-4-ol
SMILESC=C/C(O)=C(\C=C)CNCCN(CC(=C/C)/C(O)=C\C)CC(=C/C)/C(O)=C\CC
InChIInChI=1S/C24H38N2O3/c1-7-13-24(29)21(10-4)18-26(17-20(9-3)23(28)12-6)15-14-25-16-19(8-2)22(27)11-5/h8-13,25,27-29H,2,5,7,14-18H2,1,3-4,6H3/b20-9-,21-10-,22-19-,23-12+,24-13+
InChIKeyIFIKTPBBAOAIEG-QMLYVIEDSA-N
MW402.58 g/mol
LogP5.27
Rot. Bonds14

About (2Z,4E)-3-[[2-[[(2Z)-2-ethenyl-3-hydroxypenta-2,4-dienyl]amino]ethyl-[(E,2Z)-2-ethylidene-3-hydroxypent-3-enyl]amino]methyl]hepta-2,4-dien-4-ol

(2Z,4E)-3-[[2-[[(2Z)-2-ethenyl-3-hydroxypenta-2,4-dienyl]amino]ethyl-[(E,2Z)-2-ethylidene-3-hydroxypent-3-enyl]amino]methyl]hepta-2,4-dien-4-ol (PubChem CID 139542367) has the molecular formula C24H38N2O3 and a molecular weight of 402.58 g/mol. Its IUPAC name is (2Z,4E)-3-[[2-[[(2Z)-2-ethenyl-3-hydroxypenta-2,4-dienyl]amino]ethyl-[(E,2Z)-2-ethylidene-3-hydroxypent-3-enyl]amino]methyl]hepta-2,4-dien-4-ol.

Molecular Properties

Compound Name(2Z,4E)-3-[[2-[[(2Z)-2-ethenyl-3-hydroxypenta-2,4-dienyl]amino]ethyl-[(E,2Z)-2-ethylidene-3-hydroxypent-3-enyl]amino]methyl]hepta-2,4-dien-4-ol
PubChem CID139542367
Molecular FormulaC24H38N2O3
Molecular Weight402.58 g/mol
Exact Mass402.29
IUPAC Name(2Z,4E)-3-[[2-[[(2Z)-2-ethenyl-3-hydroxypenta-2,4-dienyl]amino]ethyl-[(E,2Z)-2-ethylidene-3-hydroxypent-3-enyl]amino]methyl]hepta-2,4-dien-4-ol
SMILESC=C/C(O)=C(\C=C)CNCCN(CC(=C/C)/C(O)=C\C)CC(=C/C)/C(O)=C\CC
InChIInChI=1S/C24H38N2O3/c1-7-13-24(29)21(10-4)18-26(17-20(9-3)23(28)12-6)15-14-25-16-19(8-2)22(27)11-5/h8-13,25,27-29H,2,5,7,14-18H2,1,3-4,6H3/b20-9-,21-10-,22-19-,23-12+,24-13+
InChIKeyIFIKTPBBAOAIEG-QMLYVIEDSA-N
XLogP5.27
TPSA75.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.58
LogP ≤ 55.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-3-[[2-[[(2Z)-2-ethenyl-3-hydroxypenta-2,4-dienyl]amino]ethyl-[(E,2Z)-2-ethylidene-3-hydroxypent-3-enyl]amino]methyl]hepta-2,4-dien-4-ol?
The IUPAC name of (2Z,4E)-3-[[2-[[(2Z)-2-ethenyl-3-hydroxypenta-2,4-dienyl]amino]ethyl-[(E,2Z)-2-ethylidene-3-hydroxypent-3-enyl]amino]methyl]hepta-2,4-dien-4-ol (CID 139542367) is (2Z,4E)-3-[[2-[[(2Z)-2-ethenyl-3-hydroxypenta-2,4-dienyl]amino]ethyl-[(E,2Z)-2-ethylidene-3-hydroxypent-3-enyl]amino]methyl]hepta-2,4-dien-4-ol.
What is the SMILES notation for (2Z,4E)-3-[[2-[[(2Z)-2-ethenyl-3-hydroxypenta-2,4-dienyl]amino]ethyl-[(E,2Z)-2-ethylidene-3-hydroxypent-3-enyl]amino]methyl]hepta-2,4-dien-4-ol?
The canonical SMILES for (2Z,4E)-3-[[2-[[(2Z)-2-ethenyl-3-hydroxypenta-2,4-dienyl]amino]ethyl-[(E,2Z)-2-ethylidene-3-hydroxypent-3-enyl]amino]methyl]hepta-2,4-dien-4-ol is C=C/C(O)=C(\C=C)CNCCN(CC(=C/C)/C(O)=C\C)CC(=C/C)/C(O)=C\CC.
What is the InChIKey of (2Z,4E)-3-[[2-[[(2Z)-2-ethenyl-3-hydroxypenta-2,4-dienyl]amino]ethyl-[(E,2Z)-2-ethylidene-3-hydroxypent-3-enyl]amino]methyl]hepta-2,4-dien-4-ol?
The InChIKey is IFIKTPBBAOAIEG-QMLYVIEDSA-N. The full InChI is InChI=1S/C24H38N2O3/c1-7-13-24(29)21(10-4)18-26(17-20(9-3)23(28)12-6)15-14-25-16-19(8-2)22(27)11-5/h8-13,25,27-29H,2,5,7,14-18H2,1,3-4,6H3/b20-9-,21-10-,22-19-,23-12+,24-13+.
What are the key properties of (2Z,4E)-3-[[2-[[(2Z)-2-ethenyl-3-hydroxypenta-2,4-dienyl]amino]ethyl-[(E,2Z)-2-ethylidene-3-hydroxypent-3-enyl]amino]methyl]hepta-2,4-dien-4-ol?
(2Z,4E)-3-[[2-[[(2Z)-2-ethenyl-3-hydroxypenta-2,4-dienyl]amino]ethyl-[(E,2Z)-2-ethylidene-3-hydroxypent-3-enyl]amino]methyl]hepta-2,4-dien-4-ol has a molecular weight of 402.58 g/mol, XLogP of 5.27, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-3-[[2-[[(2Z)-2-ethenyl-3-hydroxypenta-2,4-dienyl]amino]ethyl-[(E,2Z)-2-ethylidene-3-hydroxypent-3-enyl]amino]methyl]hepta-2,4-dien-4-ol is sourced from PubChem (CID 139542367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).