5-phenylheptanal

C13H18O — CID 22053894

IUPAC5-phenylheptanal
SMILESCCC(CCCC=O)c1ccccc1
InChIInChI=1S/C13H18O/c1-2-12(8-6-7-11-14)13-9-4-3-5-10-13/h3-5,9-12H,2,6-8H2,1H3
InChIKeyVGUVNENXYPZVPS-UHFFFAOYSA-N
MW190.29 g/mol
LogP3.55
Rot. Bonds6

About 5-phenylheptanal

5-phenylheptanal (PubChem CID 22053894) has the molecular formula C13H18O and a molecular weight of 190.29 g/mol. Its IUPAC name is 5-phenylheptanal.

Molecular Properties

Compound Name5-phenylheptanal
PubChem CID22053894
Molecular FormulaC13H18O
Molecular Weight190.29 g/mol
Exact Mass190.14
IUPAC Name5-phenylheptanal
SMILESCCC(CCCC=O)c1ccccc1
InChIInChI=1S/C13H18O/c1-2-12(8-6-7-11-14)13-9-4-3-5-10-13/h3-5,9-12H,2,6-8H2,1H3
InChIKeyVGUVNENXYPZVPS-UHFFFAOYSA-N
XLogP3.55
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-(4-methylphenyl)heptanal
CID 3023975
octan-3-ylbenzene
CID 519547
heptan-3-ylbenzene;methane
CID 159006232
(3R)-3-phenylpentanal
CID 12598589
N-[(2S)-2-phenylbutyl]formamide
CID 124705740
5-(3,5-difluorophenyl)heptanal
CID 174797342
(1-but-3-enyl-10-phenyldodec-5-enyl)benzene
CID 173200761
3-phenylheptanal
CID 10954355
3-(3-heptan-3-ylphenyl)propanal
CID 155690788
(1-ethyl-9-phenyldecyl)benzene
CID 154659486
ethane;(1-ethyl-5-phenylhexyl)benzene
CID 154659485
4-(4-aminophenyl)hexanal
CID 54258952

Frequently Asked Questions

What is the IUPAC name of 5-phenylheptanal?
The IUPAC name of 5-phenylheptanal (CID 22053894) is 5-phenylheptanal.
What is the SMILES notation for 5-phenylheptanal?
The canonical SMILES for 5-phenylheptanal is CCC(CCCC=O)c1ccccc1.
What is the InChIKey of 5-phenylheptanal?
The InChIKey is VGUVNENXYPZVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O/c1-2-12(8-6-7-11-14)13-9-4-3-5-10-13/h3-5,9-12H,2,6-8H2,1H3.
What are the key properties of 5-phenylheptanal?
5-phenylheptanal has a molecular weight of 190.29 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenylheptanal is sourced from PubChem (CID 22053894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).