4-benzyl-9-chloro-3-methyl-6-oxonon-2-enal

C17H21ClO2 — CID 139608795

IUPAC4-benzyl-9-chloro-3-methyl-6-oxonon-2-enal
SMILESCC(=CC=O)C(CC(=O)CCCCl)Cc1ccccc1
InChIInChI=1S/C17H21ClO2/c1-14(9-11-19)16(13-17(20)8-5-10-18)12-15-6-3-2-4-7-15/h2-4,6-7,9,11,16H,5,8,10,12-13H2,1H3
InChIKeyBPHHQQTZMPCPSJ-UHFFFAOYSA-N
MW292.81 g/mol
LogP3.97
Rot. Bonds9

About 4-benzyl-9-chloro-3-methyl-6-oxonon-2-enal

4-benzyl-9-chloro-3-methyl-6-oxonon-2-enal (PubChem CID 139608795) has the molecular formula C17H21ClO2 and a molecular weight of 292.81 g/mol. Its IUPAC name is 4-benzyl-9-chloro-3-methyl-6-oxonon-2-enal.

Molecular Properties

Compound Name4-benzyl-9-chloro-3-methyl-6-oxonon-2-enal
PubChem CID139608795
Molecular FormulaC17H21ClO2
Molecular Weight292.81 g/mol
Exact Mass292.12
IUPAC Name4-benzyl-9-chloro-3-methyl-6-oxonon-2-enal
SMILESCC(=CC=O)C(CC(=O)CCCCl)Cc1ccccc1
InChIInChI=1S/C17H21ClO2/c1-14(9-11-19)16(13-17(20)8-5-10-18)12-15-6-3-2-4-7-15/h2-4,6-7,9,11,16H,5,8,10,12-13H2,1H3
InChIKeyBPHHQQTZMPCPSJ-UHFFFAOYSA-N
XLogP3.97
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.81
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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2-benzyl-4-oxodecanal
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3-benzylhexane-2,5-dione
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2-amino-3-phenylpropanoic acid;1-chlorobutane
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7-chloro-1-phenylheptan-3-one
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(6-chloro-2-oxohexyl)-triphenylphosphanium chloride
CID 20526427
methyl 2-benzyl-4-oxobutanoate
CID 10608348
(2S)-2-benzyl-4-sulfanylidenepentanoic acid
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2-[(2-benzyl-4-oxooctanoyl)amino]-4-methylpentanoic acid
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alumane;3-benzylpentan-2-one
CID 174773852
(2S)-2-amino-3-phenylpropanoic acid;2-chloroacetaldehyde
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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-9-chloro-3-methyl-6-oxonon-2-enal?
The IUPAC name of 4-benzyl-9-chloro-3-methyl-6-oxonon-2-enal (CID 139608795) is 4-benzyl-9-chloro-3-methyl-6-oxonon-2-enal.
What is the SMILES notation for 4-benzyl-9-chloro-3-methyl-6-oxonon-2-enal?
The canonical SMILES for 4-benzyl-9-chloro-3-methyl-6-oxonon-2-enal is CC(=CC=O)C(CC(=O)CCCCl)Cc1ccccc1.
What is the InChIKey of 4-benzyl-9-chloro-3-methyl-6-oxonon-2-enal?
The InChIKey is BPHHQQTZMPCPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClO2/c1-14(9-11-19)16(13-17(20)8-5-10-18)12-15-6-3-2-4-7-15/h2-4,6-7,9,11,16H,5,8,10,12-13H2,1H3.
What are the key properties of 4-benzyl-9-chloro-3-methyl-6-oxonon-2-enal?
4-benzyl-9-chloro-3-methyl-6-oxonon-2-enal has a molecular weight of 292.81 g/mol, XLogP of 3.97, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-9-chloro-3-methyl-6-oxonon-2-enal is sourced from PubChem (CID 139608795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).