(E,3R)-7-oxo-3,7-diphenylhept-5-enal

C19H18O2 — CID 134950944

IUPAC(E,3R)-7-oxo-3,7-diphenylhept-5-enal
SMILESO=CC[C@@H](C/C=C/C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C19H18O2/c20-15-14-17(16-8-3-1-4-9-16)12-7-13-19(21)18-10-5-2-6-11-18/h1-11,13,15,17H,12,14H2/b13-7+/t17-/m1/s1
InChIKeyUAYGHLPWPDDUSZ-SDSFWRRZSA-N
MW278.35 g/mol
LogP4.19
Rot. Bonds7

About (E,3R)-7-oxo-3,7-diphenylhept-5-enal

(E,3R)-7-oxo-3,7-diphenylhept-5-enal (PubChem CID 134950944) has the molecular formula C19H18O2 and a molecular weight of 278.35 g/mol. Its IUPAC name is (E,3R)-7-oxo-3,7-diphenylhept-5-enal.

Molecular Properties

Compound Name(E,3R)-7-oxo-3,7-diphenylhept-5-enal
PubChem CID134950944
Molecular FormulaC19H18O2
Molecular Weight278.35 g/mol
Exact Mass278.13
IUPAC Name(E,3R)-7-oxo-3,7-diphenylhept-5-enal
SMILESO=CC[C@@H](C/C=C/C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C19H18O2/c20-15-14-17(16-8-3-1-4-9-16)12-7-13-19(21)18-10-5-2-6-11-18/h1-11,13,15,17H,12,14H2/b13-7+/t17-/m1/s1
InChIKeyUAYGHLPWPDDUSZ-SDSFWRRZSA-N
XLogP4.19
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E,3R)-7-(4-methoxyphenyl)-7-oxo-3-phenylhept-5-enal
CID 134950945
(E,3R)-3-phenylhept-5-enal
CID 102328928
7-oxo-5,7-diphenylhept-2-enoic acid
CID 71390061
(3S)-3-phenylhex-5-enal
CID 11229081
(2R,3S)-5-oxo-2,3-diphenylpentanoic acid
CID 162406136
(Z)-1-phenylpent-2-en-1-one
CID 91998885
(3R)-3-phenylpentanal
CID 12598589
(2E)-1-phenylhepta-2,6-dien-1-one
CID 12950359
(3S)-3-hydroxy-3-phenylpropanal
CID 13061659
ethyl 8-bromo-5-phenylocta-2,7-dienoate
CID 142678545
4-nitro-3-phenylbutanal
CID 75046041
3-phenylheptanal
CID 10954355

Frequently Asked Questions

What is the IUPAC name of (E,3R)-7-oxo-3,7-diphenylhept-5-enal?
The IUPAC name of (E,3R)-7-oxo-3,7-diphenylhept-5-enal (CID 134950944) is (E,3R)-7-oxo-3,7-diphenylhept-5-enal.
What is the SMILES notation for (E,3R)-7-oxo-3,7-diphenylhept-5-enal?
The canonical SMILES for (E,3R)-7-oxo-3,7-diphenylhept-5-enal is O=CC[C@@H](C/C=C/C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of (E,3R)-7-oxo-3,7-diphenylhept-5-enal?
The InChIKey is UAYGHLPWPDDUSZ-SDSFWRRZSA-N. The full InChI is InChI=1S/C19H18O2/c20-15-14-17(16-8-3-1-4-9-16)12-7-13-19(21)18-10-5-2-6-11-18/h1-11,13,15,17H,12,14H2/b13-7+/t17-/m1/s1.
What are the key properties of (E,3R)-7-oxo-3,7-diphenylhept-5-enal?
(E,3R)-7-oxo-3,7-diphenylhept-5-enal has a molecular weight of 278.35 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R)-7-oxo-3,7-diphenylhept-5-enal is sourced from PubChem (CID 134950944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).