2-benzyl-3-oxo-4-propylheptanal

C17H24O2 — CID 173408387

IUPAC2-benzyl-3-oxo-4-propylheptanal
SMILESCCCC(CCC)C(=O)C(C=O)Cc1ccccc1
InChIInChI=1S/C17H24O2/c1-3-8-15(9-4-2)17(19)16(13-18)12-14-10-6-5-7-11-14/h5-7,10-11,13,15-16H,3-4,8-9,12H2,1-2H3
InChIKeyBBWAFJIKSILVHF-UHFFFAOYSA-N
MW260.38 g/mol
LogP3.83
Rot. Bonds9

About 2-benzyl-3-oxo-4-propylheptanal

2-benzyl-3-oxo-4-propylheptanal (PubChem CID 173408387) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is 2-benzyl-3-oxo-4-propylheptanal.

Molecular Properties

Compound Name2-benzyl-3-oxo-4-propylheptanal
PubChem CID173408387
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Name2-benzyl-3-oxo-4-propylheptanal
SMILESCCCC(CCC)C(=O)C(C=O)Cc1ccccc1
InChIInChI=1S/C17H24O2/c1-3-8-15(9-4-2)17(19)16(13-18)12-14-10-6-5-7-11-14/h5-7,10-11,13,15-16H,3-4,8-9,12H2,1-2H3
InChIKeyBBWAFJIKSILVHF-UHFFFAOYSA-N
XLogP3.83
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethane;ethyl 2-benzyl-3-oxopropanoate
CID 91521387
3-benzylhexan-2-one
CID 12816361
benzyl 2-formylpentanoate
CID 173416593
(2S)-3-phenyl-2-(2-propylpentanoylamino)propanoic acid
CID 82984626
2-benzyl-4-methylheptanoic acid
CID 62266775
N-(1-phenylpentan-2-yl)formamide
CID 87974467
1-phenylhexane-2,3-diol
CID 68731092
ethyl (2S)-3-phenyl-2-(2-propylpentanoylamino)propanoate
CID 10829459
2-benzylbut-3-enoyl chloride
CID 11287032
ethane;ethylbenzene;2-propylpentanal
CID 142003951
(Z)-2-benzylpent-3-enoic acid
CID 67132273
2-benzyldodecanoic acid
CID 14250629

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-oxo-4-propylheptanal?
The IUPAC name of 2-benzyl-3-oxo-4-propylheptanal (CID 173408387) is 2-benzyl-3-oxo-4-propylheptanal.
What is the SMILES notation for 2-benzyl-3-oxo-4-propylheptanal?
The canonical SMILES for 2-benzyl-3-oxo-4-propylheptanal is CCCC(CCC)C(=O)C(C=O)Cc1ccccc1.
What is the InChIKey of 2-benzyl-3-oxo-4-propylheptanal?
The InChIKey is BBWAFJIKSILVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O2/c1-3-8-15(9-4-2)17(19)16(13-18)12-14-10-6-5-7-11-14/h5-7,10-11,13,15-16H,3-4,8-9,12H2,1-2H3.
What are the key properties of 2-benzyl-3-oxo-4-propylheptanal?
2-benzyl-3-oxo-4-propylheptanal has a molecular weight of 260.38 g/mol, XLogP of 3.83, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-oxo-4-propylheptanal is sourced from PubChem (CID 173408387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).