1-[[(2Z,4E,5Z)-4-ethylideneocta-2,5,7-trien-3-yl]amino]propan-2-one

C13H19NO — CID 142835639

IUPAC1-[[(2Z,4E,5Z)-4-ethylideneocta-2,5,7-trien-3-yl]amino]propan-2-one
SMILESC=C/C=C\C(=C/C)\C(=C\C)NCC(C)=O
InChIInChI=1S/C13H19NO/c1-5-8-9-12(6-2)13(7-3)14-10-11(4)15/h5-9,14H,1,10H2,2-4H3/b9-8-,12-6+,13-7-
InChIKeyXDBFNLUBCCSHTI-DGARHEKDSA-N
MW205.30 g/mol
LogP2.76
Rot. Bonds6

About 1-[[(2Z,4E,5Z)-4-ethylideneocta-2,5,7-trien-3-yl]amino]propan-2-one

1-[[(2Z,4E,5Z)-4-ethylideneocta-2,5,7-trien-3-yl]amino]propan-2-one (PubChem CID 142835639) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is 1-[[(2Z,4E,5Z)-4-ethylideneocta-2,5,7-trien-3-yl]amino]propan-2-one.

Molecular Properties

Compound Name1-[[(2Z,4E,5Z)-4-ethylideneocta-2,5,7-trien-3-yl]amino]propan-2-one
PubChem CID142835639
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name1-[[(2Z,4E,5Z)-4-ethylideneocta-2,5,7-trien-3-yl]amino]propan-2-one
SMILESC=C/C=C\C(=C/C)\C(=C\C)NCC(C)=O
InChIInChI=1S/C13H19NO/c1-5-8-9-12(6-2)13(7-3)14-10-11(4)15/h5-9,14H,1,10H2,2-4H3/b9-8-,12-6+,13-7-
InChIKeyXDBFNLUBCCSHTI-DGARHEKDSA-N
XLogP2.76
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 144647429
CID 144647429
(3Z,5E,6E)-5-ethylidene-6-methylocta-1,3,6-triene
CID 155717462
N-(2-methylidenehexa-3,5-dienyl)acetamide
CID 123691592
(2E,3Z)-2-ethylidene-N,N-dimethylhexa-3,5-dienamide
CID 118361831
(3E,4Z)-3-ethylidene-N-prop-1-en-2-ylhepta-1,4,6-trien-2-amine
CID 170141332
(5E,6Z)-5-ethylidene-4-oxonona-6,8-dienoic acid
CID 142223223
(2E)-N-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-2-[(Z)-prop-1-enyl]penta-2,4-dienamide
CID 146639818
N-[(3Z,4Z)-3-ethylidenehepta-4,6-dienyl]acetamide
CID 122535321
CID 156797750
CID 156797750
ethane;(3E,4Z)-3-ethylidene-1,1,1-trifluorohepta-4,6-dien-2-one
CID 167454671
(2E,3Z)-N-[3-[(4Z,6Z)-3,8-dimethylidene-2,9-dihydroazonin-1-yl]-2-hydroxypropyl]-2-ethylidenehexa-3,5-dienamide
CID 130320482
N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]acetamide
CID 129215041

Frequently Asked Questions

What is the IUPAC name of 1-[[(2Z,4E,5Z)-4-ethylideneocta-2,5,7-trien-3-yl]amino]propan-2-one?
The IUPAC name of 1-[[(2Z,4E,5Z)-4-ethylideneocta-2,5,7-trien-3-yl]amino]propan-2-one (CID 142835639) is 1-[[(2Z,4E,5Z)-4-ethylideneocta-2,5,7-trien-3-yl]amino]propan-2-one.
What is the SMILES notation for 1-[[(2Z,4E,5Z)-4-ethylideneocta-2,5,7-trien-3-yl]amino]propan-2-one?
The canonical SMILES for 1-[[(2Z,4E,5Z)-4-ethylideneocta-2,5,7-trien-3-yl]amino]propan-2-one is C=C/C=C\C(=C/C)\C(=C\C)NCC(C)=O.
What is the InChIKey of 1-[[(2Z,4E,5Z)-4-ethylideneocta-2,5,7-trien-3-yl]amino]propan-2-one?
The InChIKey is XDBFNLUBCCSHTI-DGARHEKDSA-N. The full InChI is InChI=1S/C13H19NO/c1-5-8-9-12(6-2)13(7-3)14-10-11(4)15/h5-9,14H,1,10H2,2-4H3/b9-8-,12-6+,13-7-.
What are the key properties of 1-[[(2Z,4E,5Z)-4-ethylideneocta-2,5,7-trien-3-yl]amino]propan-2-one?
1-[[(2Z,4E,5Z)-4-ethylideneocta-2,5,7-trien-3-yl]amino]propan-2-one has a molecular weight of 205.30 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2Z,4E,5Z)-4-ethylideneocta-2,5,7-trien-3-yl]amino]propan-2-one is sourced from PubChem (CID 142835639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).