3-phenylheptanal

C13H18O — CID 10954355

IUPAC3-phenylheptanal
SMILESCCCCC(CC=O)c1ccccc1
InChIInChI=1S/C13H18O/c1-2-3-7-13(10-11-14)12-8-5-4-6-9-12/h4-6,8-9,11,13H,2-3,7,10H2,1H3
InChIKeyDNHWPDVVUDCAEZ-UHFFFAOYSA-N
MW190.29 g/mol
LogP3.55
Rot. Bonds6

About 3-phenylheptanal

3-phenylheptanal (PubChem CID 10954355) has the molecular formula C13H18O and a molecular weight of 190.29 g/mol. Its IUPAC name is 3-phenylheptanal.

Molecular Properties

Compound Name3-phenylheptanal
PubChem CID10954355
Molecular FormulaC13H18O
Molecular Weight190.29 g/mol
Exact Mass190.14
IUPAC Name3-phenylheptanal
SMILESCCCCC(CC=O)c1ccccc1
InChIInChI=1S/C13H18O/c1-2-3-7-13(10-11-14)12-8-5-4-6-9-12/h4-6,8-9,11,13H,2-3,7,10H2,1H3
InChIKeyDNHWPDVVUDCAEZ-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'}

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Related Compounds

3-(4-hydroxyphenyl)heptanal
CID 91485850
oct-1-en-4-ylbenzene
CID 22247233
(3R)-3-phenylpentanal
CID 12598589
10-phenyltetradecan-5-ylbenzene
CID 22891787
heptan-3-ylbenzene;methane
CID 159006232
(1-pentyl-3-phenylheptyl)benzene
CID 154153436
5-phenylheptanal
CID 22053894
hentriacontan-13-ylbenzene
CID 91306613
icosan-10-ylbenzene
CID 54351357
2-butyl-5-phenylnon-2-enamide
CID 140694803
CID 58843291
CID 58843291
octan-3-ylbenzene
CID 519547

Frequently Asked Questions

What is the IUPAC name of 3-phenylheptanal?
The IUPAC name of 3-phenylheptanal (CID 10954355) is 3-phenylheptanal.
What is the SMILES notation for 3-phenylheptanal?
The canonical SMILES for 3-phenylheptanal is CCCCC(CC=O)c1ccccc1.
What is the InChIKey of 3-phenylheptanal?
The InChIKey is DNHWPDVVUDCAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O/c1-2-3-7-13(10-11-14)12-8-5-4-6-9-12/h4-6,8-9,11,13H,2-3,7,10H2,1H3.
What are the key properties of 3-phenylheptanal?
3-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 3-phenylheptanal is sourced from PubChem (CID 10954355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).