5-[(3E,5Z)-octa-3,5,7-trien-4-yl]-2,3-dihydroinden-1-one

C17H18O — CID 142267790

IUPAC5-[(3E,5Z)-octa-3,5,7-trien-4-yl]-2,3-dihydroinden-1-one
SMILESC=C/C=C\C(=C/CC)c1ccc2c(c1)CCC2=O
InChIInChI=1S/C17H18O/c1-3-5-7-13(6-4-2)14-8-10-16-15(12-14)9-11-17(16)18/h3,5-8,10,12H,1,4,9,11H2,2H3/b7-5-,13-6+
InChIKeyBYBJDDHQAAIOBZ-IILXRZLBSA-N
MW238.33 g/mol
LogP4.35
Rot. Bonds4

About 5-[(3E,5Z)-octa-3,5,7-trien-4-yl]-2,3-dihydroinden-1-one

5-[(3E,5Z)-octa-3,5,7-trien-4-yl]-2,3-dihydroinden-1-one (PubChem CID 142267790) has the molecular formula C17H18O and a molecular weight of 238.33 g/mol. Its IUPAC name is 5-[(3E,5Z)-octa-3,5,7-trien-4-yl]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name5-[(3E,5Z)-octa-3,5,7-trien-4-yl]-2,3-dihydroinden-1-one
PubChem CID142267790
Molecular FormulaC17H18O
Molecular Weight238.33 g/mol
Exact Mass238.14
IUPAC Name5-[(3E,5Z)-octa-3,5,7-trien-4-yl]-2,3-dihydroinden-1-one
SMILESC=C/C=C\C(=C/CC)c1ccc2c(c1)CCC2=O
InChIInChI=1S/C17H18O/c1-3-5-7-13(6-4-2)14-8-10-16-15(12-14)9-11-17(16)18/h3,5-8,10,12H,1,4,9,11H2,2H3/b7-5-,13-6+
InChIKeyBYBJDDHQAAIOBZ-IILXRZLBSA-N
XLogP4.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-[(3E,5Z)-octa-3,5,7-trien-4-yl]-2,3-dihydroinden-1-one with MolForge

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Related Compounds

5-(1-butoxyethenyl)-2,3-dihydroinden-1-one
CID 66586123
butyl 1-oxo-2,3-dihydroindene-5-carboxylate
CID 67484921
5-pent-4-enoxy-2,3-dihydroinden-1-one
CID 104986130
ethyl (1-oxo-2,3-dihydroinden-5-yl) carbonate
CID 90023726
6-acetyl-3,4-dihydro-2H-naphthalen-1-one
CID 54156435
5-(4-pentanoylphenyl)sulfanyl-2,3-dihydroinden-1-one
CID 141405012
(2E,4Z)-3-(4-methylphenyl)hepta-2,4,6-trien-1-ol
CID 143644627
ethane;5-[(Z)-2-hydroxyethenyl]-2,3-dihydroinden-1-one;methanol;2-methylpropane;yttrium
CID 155703706
5,6-diethyl-2,3-dihydroinden-1-one
CID 22238300
5-bromo-2,3-dihydroinden-1-one
CID 161015201
5-octyl-2,3-dihydroinden-1-one
CID 67248522
4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]aniline
CID 142183430

Frequently Asked Questions

What is the IUPAC name of 5-[(3E,5Z)-octa-3,5,7-trien-4-yl]-2,3-dihydroinden-1-one?
The IUPAC name of 5-[(3E,5Z)-octa-3,5,7-trien-4-yl]-2,3-dihydroinden-1-one (CID 142267790) is 5-[(3E,5Z)-octa-3,5,7-trien-4-yl]-2,3-dihydroinden-1-one.
What is the SMILES notation for 5-[(3E,5Z)-octa-3,5,7-trien-4-yl]-2,3-dihydroinden-1-one?
The canonical SMILES for 5-[(3E,5Z)-octa-3,5,7-trien-4-yl]-2,3-dihydroinden-1-one is C=C/C=C\C(=C/CC)c1ccc2c(c1)CCC2=O.
What is the InChIKey of 5-[(3E,5Z)-octa-3,5,7-trien-4-yl]-2,3-dihydroinden-1-one?
The InChIKey is BYBJDDHQAAIOBZ-IILXRZLBSA-N. The full InChI is InChI=1S/C17H18O/c1-3-5-7-13(6-4-2)14-8-10-16-15(12-14)9-11-17(16)18/h3,5-8,10,12H,1,4,9,11H2,2H3/b7-5-,13-6+.
What are the key properties of 5-[(3E,5Z)-octa-3,5,7-trien-4-yl]-2,3-dihydroinden-1-one?
5-[(3E,5Z)-octa-3,5,7-trien-4-yl]-2,3-dihydroinden-1-one has a molecular weight of 238.33 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3E,5Z)-octa-3,5,7-trien-4-yl]-2,3-dihydroinden-1-one is sourced from PubChem (CID 142267790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).