(2R,4E)-4-methyl-3-[(3Z)-penta-1,3-dien-2-yl]-1-(propan-2-ylamino)hepta-4,6-dien-2-ol

C16H27NO — CID 130415407

IUPAC(2R,4E)-4-methyl-3-[(3Z)-penta-1,3-dien-2-yl]-1-(propan-2-ylamino)hepta-4,6-dien-2-ol
SMILESC=C/C=C(\C)C(C(=C)/C=C\C)[C@@H](O)CNC(C)C
InChIInChI=1S/C16H27NO/c1-7-9-13(5)16(14(6)10-8-2)15(18)11-17-12(3)4/h7-10,12,15-18H,1,6,11H2,2-5H3/b10-8-,13-9+/t15-,16?/m0/s1
InChIKeyQSIUELVCSVUFTC-LKFYSXQSSA-N
MW249.40 g/mol
LogP3.23
Rot. Bonds8

About (2R,4E)-4-methyl-3-[(3Z)-penta-1,3-dien-2-yl]-1-(propan-2-ylamino)hepta-4,6-dien-2-ol

(2R,4E)-4-methyl-3-[(3Z)-penta-1,3-dien-2-yl]-1-(propan-2-ylamino)hepta-4,6-dien-2-ol (PubChem CID 130415407) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is (2R,4E)-4-methyl-3-[(3Z)-penta-1,3-dien-2-yl]-1-(propan-2-ylamino)hepta-4,6-dien-2-ol.

Molecular Properties

Compound Name(2R,4E)-4-methyl-3-[(3Z)-penta-1,3-dien-2-yl]-1-(propan-2-ylamino)hepta-4,6-dien-2-ol
PubChem CID130415407
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name(2R,4E)-4-methyl-3-[(3Z)-penta-1,3-dien-2-yl]-1-(propan-2-ylamino)hepta-4,6-dien-2-ol
SMILESC=C/C=C(\C)C(C(=C)/C=C\C)[C@@H](O)CNC(C)C
InChIInChI=1S/C16H27NO/c1-7-9-13(5)16(14(6)10-8-2)15(18)11-17-12(3)4/h7-10,12,15-18H,1,6,11H2,2-5H3/b10-8-,13-9+/t15-,16?/m0/s1
InChIKeyQSIUELVCSVUFTC-LKFYSXQSSA-N
XLogP3.23
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.23
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)-4-methyl-3-[(3Z)-penta-1,3-dien-2-yl]-1-(propan-2-ylamino)hepta-4,6-dien-2-ol?
The IUPAC name of (2R,4E)-4-methyl-3-[(3Z)-penta-1,3-dien-2-yl]-1-(propan-2-ylamino)hepta-4,6-dien-2-ol (CID 130415407) is (2R,4E)-4-methyl-3-[(3Z)-penta-1,3-dien-2-yl]-1-(propan-2-ylamino)hepta-4,6-dien-2-ol.
What is the SMILES notation for (2R,4E)-4-methyl-3-[(3Z)-penta-1,3-dien-2-yl]-1-(propan-2-ylamino)hepta-4,6-dien-2-ol?
The canonical SMILES for (2R,4E)-4-methyl-3-[(3Z)-penta-1,3-dien-2-yl]-1-(propan-2-ylamino)hepta-4,6-dien-2-ol is C=C/C=C(\C)C(C(=C)/C=C\C)[C@@H](O)CNC(C)C.
What is the InChIKey of (2R,4E)-4-methyl-3-[(3Z)-penta-1,3-dien-2-yl]-1-(propan-2-ylamino)hepta-4,6-dien-2-ol?
The InChIKey is QSIUELVCSVUFTC-LKFYSXQSSA-N. The full InChI is InChI=1S/C16H27NO/c1-7-9-13(5)16(14(6)10-8-2)15(18)11-17-12(3)4/h7-10,12,15-18H,1,6,11H2,2-5H3/b10-8-,13-9+/t15-,16?/m0/s1.
What are the key properties of (2R,4E)-4-methyl-3-[(3Z)-penta-1,3-dien-2-yl]-1-(propan-2-ylamino)hepta-4,6-dien-2-ol?
(2R,4E)-4-methyl-3-[(3Z)-penta-1,3-dien-2-yl]-1-(propan-2-ylamino)hepta-4,6-dien-2-ol has a molecular weight of 249.40 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4E)-4-methyl-3-[(3Z)-penta-1,3-dien-2-yl]-1-(propan-2-ylamino)hepta-4,6-dien-2-ol is sourced from PubChem (CID 130415407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).