(4E)-1-amino-4-[(E)-2-(butylamino)prop-1-enyl]hepta-4,6-dien-3-ol

C14H26N2O — CID 143954744

IUPAC(4E)-1-amino-4-[(E)-2-(butylamino)prop-1-enyl]hepta-4,6-dien-3-ol
SMILESC=C/C=C(\C=C(/C)NCCCC)C(O)CCN
InChIInChI=1S/C14H26N2O/c1-4-6-10-16-12(3)11-13(7-5-2)14(17)8-9-15/h5,7,11,14,16-17H,2,4,6,8-10,15H2,1,3H3/b12-11+,13-7+
InChIKeySEOURKDJRROBAB-UBKKISCZSA-N
MW238.37 g/mol
LogP2.10
Rot. Bonds9

About (4E)-1-amino-4-[(E)-2-(butylamino)prop-1-enyl]hepta-4,6-dien-3-ol

(4E)-1-amino-4-[(E)-2-(butylamino)prop-1-enyl]hepta-4,6-dien-3-ol (PubChem CID 143954744) has the molecular formula C14H26N2O and a molecular weight of 238.37 g/mol. Its IUPAC name is (4E)-1-amino-4-[(E)-2-(butylamino)prop-1-enyl]hepta-4,6-dien-3-ol.

Molecular Properties

Compound Name(4E)-1-amino-4-[(E)-2-(butylamino)prop-1-enyl]hepta-4,6-dien-3-ol
PubChem CID143954744
Molecular FormulaC14H26N2O
Molecular Weight238.37 g/mol
Exact Mass238.20
IUPAC Name(4E)-1-amino-4-[(E)-2-(butylamino)prop-1-enyl]hepta-4,6-dien-3-ol
SMILESC=C/C=C(\C=C(/C)NCCCC)C(O)CCN
InChIInChI=1S/C14H26N2O/c1-4-6-10-16-12(3)11-13(7-5-2)14(17)8-9-15/h5,7,11,14,16-17H,2,4,6,8-10,15H2,1,3H3/b12-11+,13-7+
InChIKeySEOURKDJRROBAB-UBKKISCZSA-N
XLogP2.10
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 (4E)-1-amino-4-[(E)-2-(butylamino)prop-1-enyl]hepta-4,6-dien-3-ol?
The IUPAC name of (4E)-1-amino-4-[(E)-2-(butylamino)prop-1-enyl]hepta-4,6-dien-3-ol (CID 143954744) is (4E)-1-amino-4-[(E)-2-(butylamino)prop-1-enyl]hepta-4,6-dien-3-ol.
What is the SMILES notation for (4E)-1-amino-4-[(E)-2-(butylamino)prop-1-enyl]hepta-4,6-dien-3-ol?
The canonical SMILES for (4E)-1-amino-4-[(E)-2-(butylamino)prop-1-enyl]hepta-4,6-dien-3-ol is C=C/C=C(\C=C(/C)NCCCC)C(O)CCN.
What is the InChIKey of (4E)-1-amino-4-[(E)-2-(butylamino)prop-1-enyl]hepta-4,6-dien-3-ol?
The InChIKey is SEOURKDJRROBAB-UBKKISCZSA-N. The full InChI is InChI=1S/C14H26N2O/c1-4-6-10-16-12(3)11-13(7-5-2)14(17)8-9-15/h5,7,11,14,16-17H,2,4,6,8-10,15H2,1,3H3/b12-11+,13-7+.
What are the key properties of (4E)-1-amino-4-[(E)-2-(butylamino)prop-1-enyl]hepta-4,6-dien-3-ol?
(4E)-1-amino-4-[(E)-2-(butylamino)prop-1-enyl]hepta-4,6-dien-3-ol has a molecular weight of 238.37 g/mol, XLogP of 2.10, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-amino-4-[(E)-2-(butylamino)prop-1-enyl]hepta-4,6-dien-3-ol is sourced from PubChem (CID 143954744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).