(2R,4E,6Z)-4-ethyl-3-[(3Z)-hexa-1,3-dien-2-yl]-1-(propan-2-ylamino)octa-4,6-dien-2-ol

C19H33NO — CID 130415405

IUPAC(2R,4E,6Z)-4-ethyl-3-[(3Z)-hexa-1,3-dien-2-yl]-1-(propan-2-ylamino)octa-4,6-dien-2-ol
SMILESC=C(/C=C\CC)C(/C(=C/C=C\C)CC)[C@@H](O)CNC(C)C
InChIInChI=1S/C19H33NO/c1-7-10-12-16(6)19(17(9-3)13-11-8-2)18(21)14-20-15(4)5/h8,10-13,15,18-21H,6-7,9,14H2,1-5H3/b11-8-,12-10-,17-13+/t18-,19?/m0/s1
InChIKeyXAXORIFXEDOHKP-VIHSAVTGSA-N
MW291.48 g/mol
LogP4.40
Rot. Bonds10

About (2R,4E,6Z)-4-ethyl-3-[(3Z)-hexa-1,3-dien-2-yl]-1-(propan-2-ylamino)octa-4,6-dien-2-ol

(2R,4E,6Z)-4-ethyl-3-[(3Z)-hexa-1,3-dien-2-yl]-1-(propan-2-ylamino)octa-4,6-dien-2-ol (PubChem CID 130415405) has the molecular formula C19H33NO and a molecular weight of 291.48 g/mol. Its IUPAC name is (2R,4E,6Z)-4-ethyl-3-[(3Z)-hexa-1,3-dien-2-yl]-1-(propan-2-ylamino)octa-4,6-dien-2-ol.

Molecular Properties

Compound Name(2R,4E,6Z)-4-ethyl-3-[(3Z)-hexa-1,3-dien-2-yl]-1-(propan-2-ylamino)octa-4,6-dien-2-ol
PubChem CID130415405
Molecular FormulaC19H33NO
Molecular Weight291.48 g/mol
Exact Mass291.26
IUPAC Name(2R,4E,6Z)-4-ethyl-3-[(3Z)-hexa-1,3-dien-2-yl]-1-(propan-2-ylamino)octa-4,6-dien-2-ol
SMILESC=C(/C=C\CC)C(/C(=C/C=C\C)CC)[C@@H](O)CNC(C)C
InChIInChI=1S/C19H33NO/c1-7-10-12-16(6)19(17(9-3)13-11-8-2)18(21)14-20-15(4)5/h8,10-13,15,18-21H,6-7,9,14H2,1-5H3/b11-8-,12-10-,17-13+/t18-,19?/m0/s1
InChIKeyXAXORIFXEDOHKP-VIHSAVTGSA-N
XLogP4.40
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.48
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4E,6Z)-4-ethyl-3-[(3Z)-hexa-1,3-dien-2-yl]-1-(propan-2-ylamino)octa-4,6-dien-2-ol?
The IUPAC name of (2R,4E,6Z)-4-ethyl-3-[(3Z)-hexa-1,3-dien-2-yl]-1-(propan-2-ylamino)octa-4,6-dien-2-ol (CID 130415405) is (2R,4E,6Z)-4-ethyl-3-[(3Z)-hexa-1,3-dien-2-yl]-1-(propan-2-ylamino)octa-4,6-dien-2-ol.
What is the SMILES notation for (2R,4E,6Z)-4-ethyl-3-[(3Z)-hexa-1,3-dien-2-yl]-1-(propan-2-ylamino)octa-4,6-dien-2-ol?
The canonical SMILES for (2R,4E,6Z)-4-ethyl-3-[(3Z)-hexa-1,3-dien-2-yl]-1-(propan-2-ylamino)octa-4,6-dien-2-ol is C=C(/C=C\CC)C(/C(=C/C=C\C)CC)[C@@H](O)CNC(C)C.
What is the InChIKey of (2R,4E,6Z)-4-ethyl-3-[(3Z)-hexa-1,3-dien-2-yl]-1-(propan-2-ylamino)octa-4,6-dien-2-ol?
The InChIKey is XAXORIFXEDOHKP-VIHSAVTGSA-N. The full InChI is InChI=1S/C19H33NO/c1-7-10-12-16(6)19(17(9-3)13-11-8-2)18(21)14-20-15(4)5/h8,10-13,15,18-21H,6-7,9,14H2,1-5H3/b11-8-,12-10-,17-13+/t18-,19?/m0/s1.
What are the key properties of (2R,4E,6Z)-4-ethyl-3-[(3Z)-hexa-1,3-dien-2-yl]-1-(propan-2-ylamino)octa-4,6-dien-2-ol?
(2R,4E,6Z)-4-ethyl-3-[(3Z)-hexa-1,3-dien-2-yl]-1-(propan-2-ylamino)octa-4,6-dien-2-ol has a molecular weight of 291.48 g/mol, XLogP of 4.40, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4E,6Z)-4-ethyl-3-[(3Z)-hexa-1,3-dien-2-yl]-1-(propan-2-ylamino)octa-4,6-dien-2-ol is sourced from PubChem (CID 130415405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).