(E,3R)-3-phenylhept-5-enal

C13H16O — CID 102328928

IUPAC(E,3R)-3-phenylhept-5-enal
SMILESC/C=C/C[C@H](CC=O)c1ccccc1
InChIInChI=1S/C13H16O/c1-2-3-7-13(10-11-14)12-8-5-4-6-9-12/h2-6,8-9,11,13H,7,10H2,1H3/b3-2+/t13-/m1/s1
InChIKeyCZHUQVJEJXUBMD-YWVDXFKGSA-N
MW188.27 g/mol
LogP3.33
Rot. Bonds5

About (E,3R)-3-phenylhept-5-enal

(E,3R)-3-phenylhept-5-enal (PubChem CID 102328928) has the molecular formula C13H16O and a molecular weight of 188.27 g/mol. Its IUPAC name is (E,3R)-3-phenylhept-5-enal.

Molecular Properties

Compound Name(E,3R)-3-phenylhept-5-enal
PubChem CID102328928
Molecular FormulaC13H16O
Molecular Weight188.27 g/mol
Exact Mass188.12
IUPAC Name(E,3R)-3-phenylhept-5-enal
SMILESC/C=C/C[C@H](CC=O)c1ccccc1
InChIInChI=1S/C13H16O/c1-2-3-7-13(10-11-14)12-8-5-4-6-9-12/h2-6,8-9,11,13H,7,10H2,1H3/b3-2+/t13-/m1/s1
InChIKeyCZHUQVJEJXUBMD-YWVDXFKGSA-N
XLogP3.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-phenylpentanal
CID 12598589
(3S)-3-phenylhex-5-enal
CID 11229081
(E,3R)-7-oxo-3,7-diphenylhept-5-enal
CID 134950944
3-phenylheptanal
CID 10954355
4-[(2Z,7Z)-nona-2,7-dien-5-yl]pyridine
CID 6000004
(E,3R)-7-(4-methoxyphenyl)-7-oxo-3-phenylhept-5-enal
CID 134950945
(3R)-3-phenylbutanal
CID 10877278
4-nitro-3-phenylbutanal
CID 75046041
(Z)-3-phenylhept-5-en-2-one
CID 5363833
(E)-5-phenylhept-2-enal
CID 122379804
3-phenyl-7-trimethylsilylhept-5-ynal
CID 10753719
ethane;(E)-2-(2-oxoethyl)hex-4-enoic acid;toluene
CID 143876602

Frequently Asked Questions

What is the IUPAC name of (E,3R)-3-phenylhept-5-enal?
The IUPAC name of (E,3R)-3-phenylhept-5-enal (CID 102328928) is (E,3R)-3-phenylhept-5-enal.
What is the SMILES notation for (E,3R)-3-phenylhept-5-enal?
The canonical SMILES for (E,3R)-3-phenylhept-5-enal is C/C=C/C[C@H](CC=O)c1ccccc1.
What is the InChIKey of (E,3R)-3-phenylhept-5-enal?
The InChIKey is CZHUQVJEJXUBMD-YWVDXFKGSA-N. The full InChI is InChI=1S/C13H16O/c1-2-3-7-13(10-11-14)12-8-5-4-6-9-12/h2-6,8-9,11,13H,7,10H2,1H3/b3-2+/t13-/m1/s1.
What are the key properties of (E,3R)-3-phenylhept-5-enal?
(E,3R)-3-phenylhept-5-enal has a molecular weight of 188.27 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R)-3-phenylhept-5-enal is sourced from PubChem (CID 102328928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).