(E)-4-[2-methylpropyl-[(2E,4Z)-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]amino]but-2-en-2-ol

C17H29NO — CID 143115661

IUPAC(E)-4-[2-methylpropyl-[(2E,4Z)-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]amino]but-2-en-2-ol
SMILESC/C=C\C=C(/C=C\C)CN(C/C=C(\C)O)CC(C)C
InChIInChI=1S/C17H29NO/c1-6-8-10-17(9-7-2)14-18(13-15(3)4)12-11-16(5)19/h6-11,15,19H,12-14H2,1-5H3/b8-6-,9-7-,16-11+,17-10+
InChIKeyIZHWPSVUUCAVLE-CTXBFSIHSA-N
MW263.43 g/mol
LogP4.48
Rot. Bonds8

About (E)-4-[2-methylpropyl-[(2E,4Z)-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]amino]but-2-en-2-ol

(E)-4-[2-methylpropyl-[(2E,4Z)-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]amino]but-2-en-2-ol (PubChem CID 143115661) has the molecular formula C17H29NO and a molecular weight of 263.43 g/mol. Its IUPAC name is (E)-4-[2-methylpropyl-[(2E,4Z)-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]amino]but-2-en-2-ol.

Molecular Properties

Compound Name(E)-4-[2-methylpropyl-[(2E,4Z)-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]amino]but-2-en-2-ol
PubChem CID143115661
Molecular FormulaC17H29NO
Molecular Weight263.43 g/mol
Exact Mass263.22
IUPAC Name(E)-4-[2-methylpropyl-[(2E,4Z)-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]amino]but-2-en-2-ol
SMILESC/C=C\C=C(/C=C\C)CN(C/C=C(\C)O)CC(C)C
InChIInChI=1S/C17H29NO/c1-6-8-10-17(9-7-2)14-18(13-15(3)4)12-11-16(5)19/h6-11,15,19H,12-14H2,1-5H3/b8-6-,9-7-,16-11+,17-10+
InChIKeyIZHWPSVUUCAVLE-CTXBFSIHSA-N
XLogP4.48
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.43
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-methylpropyl-[(2E,4Z)-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]amino]but-2-en-2-ol?
The IUPAC name of (E)-4-[2-methylpropyl-[(2E,4Z)-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]amino]but-2-en-2-ol (CID 143115661) is (E)-4-[2-methylpropyl-[(2E,4Z)-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]amino]but-2-en-2-ol.
What is the SMILES notation for (E)-4-[2-methylpropyl-[(2E,4Z)-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]amino]but-2-en-2-ol?
The canonical SMILES for (E)-4-[2-methylpropyl-[(2E,4Z)-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]amino]but-2-en-2-ol is C/C=C\C=C(/C=C\C)CN(C/C=C(\C)O)CC(C)C.
What is the InChIKey of (E)-4-[2-methylpropyl-[(2E,4Z)-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]amino]but-2-en-2-ol?
The InChIKey is IZHWPSVUUCAVLE-CTXBFSIHSA-N. The full InChI is InChI=1S/C17H29NO/c1-6-8-10-17(9-7-2)14-18(13-15(3)4)12-11-16(5)19/h6-11,15,19H,12-14H2,1-5H3/b8-6-,9-7-,16-11+,17-10+.
What are the key properties of (E)-4-[2-methylpropyl-[(2E,4Z)-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]amino]but-2-en-2-ol?
(E)-4-[2-methylpropyl-[(2E,4Z)-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]amino]but-2-en-2-ol has a molecular weight of 263.43 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-methylpropyl-[(2E,4Z)-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]amino]but-2-en-2-ol is sourced from PubChem (CID 143115661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).