(E)-1-(3-hexyl-1H-inden-2-yl)but-2-en-1-one

C19H24O — CID 174634339

IUPAC(E)-1-(3-hexyl-1H-inden-2-yl)but-2-en-1-one
SMILESC/C=C/C(=O)C1=C(CCCCCC)c2ccccc2C1
InChIInChI=1S/C19H24O/c1-3-5-6-7-13-17-16-12-9-8-11-15(16)14-18(17)19(20)10-4-2/h4,8-12H,3,5-7,13-14H2,1-2H3/b10-4+
InChIKeyWYTKOIRKJGKIRN-ONNFQVAWSA-N
MW268.40 g/mol
LogP5.11
Rot. Bonds7

About (E)-1-(3-hexyl-1H-inden-2-yl)but-2-en-1-one

(E)-1-(3-hexyl-1H-inden-2-yl)but-2-en-1-one (PubChem CID 174634339) has the molecular formula C19H24O and a molecular weight of 268.40 g/mol. Its IUPAC name is (E)-1-(3-hexyl-1H-inden-2-yl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-hexyl-1H-inden-2-yl)but-2-en-1-one
PubChem CID174634339
Molecular FormulaC19H24O
Molecular Weight268.40 g/mol
Exact Mass268.18
IUPAC Name(E)-1-(3-hexyl-1H-inden-2-yl)but-2-en-1-one
SMILESC/C=C/C(=O)C1=C(CCCCCC)c2ccccc2C1
InChIInChI=1S/C19H24O/c1-3-5-6-7-13-17-16-12-9-8-11-15(16)14-18(17)19(20)10-4-2/h4,8-12H,3,5-7,13-14H2,1-2H3/b10-4+
InChIKeyWYTKOIRKJGKIRN-ONNFQVAWSA-N
XLogP5.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.40
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

9H-fluorene;henicosane
CID 174789372
2-(4-methylphenyl)-3-octyl-1H-indene
CID 21095685
3-butyl-2-methyl-1H-indene
CID 15422807
9H-fluorene;nonylbenzene
CID 161236553
3-butyl-2-propyl-1H-indene
CID 141343467
1-(3-pentyl-1H-inden-2-yl)naphthalene
CID 173084421
bis(3-butyl-1H-inden-2-yl)-dimethylsilane
CID 22395100
bis(9H-fluorene);pentane
CID 159146463
benzene;formamide;4-octyl-9H-fluorene
CID 175052278
3-docosyl-9H-fluorene
CID 141425169
2-hexyl-9H-fluorene
CID 2801684
2-decyl-9H-fluorene
CID 21095311

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-hexyl-1H-inden-2-yl)but-2-en-1-one?
The IUPAC name of (E)-1-(3-hexyl-1H-inden-2-yl)but-2-en-1-one (CID 174634339) is (E)-1-(3-hexyl-1H-inden-2-yl)but-2-en-1-one.
What is the SMILES notation for (E)-1-(3-hexyl-1H-inden-2-yl)but-2-en-1-one?
The canonical SMILES for (E)-1-(3-hexyl-1H-inden-2-yl)but-2-en-1-one is C/C=C/C(=O)C1=C(CCCCCC)c2ccccc2C1.
What is the InChIKey of (E)-1-(3-hexyl-1H-inden-2-yl)but-2-en-1-one?
The InChIKey is WYTKOIRKJGKIRN-ONNFQVAWSA-N. The full InChI is InChI=1S/C19H24O/c1-3-5-6-7-13-17-16-12-9-8-11-15(16)14-18(17)19(20)10-4-2/h4,8-12H,3,5-7,13-14H2,1-2H3/b10-4+.
What are the key properties of (E)-1-(3-hexyl-1H-inden-2-yl)but-2-en-1-one?
(E)-1-(3-hexyl-1H-inden-2-yl)but-2-en-1-one has a molecular weight of 268.40 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-hexyl-1H-inden-2-yl)but-2-en-1-one is sourced from PubChem (CID 174634339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).