(E)-5-phenylhept-2-enal

C13H16O — CID 122379804

IUPAC(E)-5-phenylhept-2-enal
SMILESCCC(C/C=C/C=O)c1ccccc1
InChIInChI=1S/C13H16O/c1-2-12(8-6-7-11-14)13-9-4-3-5-10-13/h3-7,9-12H,2,8H2,1H3/b7-6+
InChIKeyXMDNOEVGVHERRV-VOTSOKGWSA-N
MW188.27 g/mol
LogP3.33
Rot. Bonds5

About (E)-5-phenylhept-2-enal

(E)-5-phenylhept-2-enal (PubChem CID 122379804) has the molecular formula C13H16O and a molecular weight of 188.27 g/mol. Its IUPAC name is (E)-5-phenylhept-2-enal.

Molecular Properties

Compound Name(E)-5-phenylhept-2-enal
PubChem CID122379804
Molecular FormulaC13H16O
Molecular Weight188.27 g/mol
Exact Mass188.12
IUPAC Name(E)-5-phenylhept-2-enal
SMILESCCC(C/C=C/C=O)c1ccccc1
InChIInChI=1S/C13H16O/c1-2-12(8-6-7-11-14)13-9-4-3-5-10-13/h3-7,9-12H,2,8H2,1H3/b7-6+
InChIKeyXMDNOEVGVHERRV-VOTSOKGWSA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-phenylpentanal
CID 12598589
[(Z)-1-ethyl-7-phenyloct-3-enyl]benzene
CID 58843288
(2E)-6-methyl-5-phenylhepta-2,6-dienal
CID 10856505
azane;pentan-3-ylbenzene
CID 19774895
N-[(2S)-2-phenylbutyl]formamide
CID 124705740
(E,3R)-3-phenylhept-5-enal
CID 102328928
6,6-diphenylhex-2-enal
CID 175012355
5-phenylheptanal
CID 22053894
pentan-3-ylbenzene;selenic acid
CID 175520254
[(7Z,9Z)-2-methylundeca-7,9-dien-5-yl]benzene
CID 156727063
5-benzoyl-6-oxo-6-phenylhex-2-enal
CID 173141184
3-phenylheptanal
CID 10954355

Frequently Asked Questions

What is the IUPAC name of (E)-5-phenylhept-2-enal?
The IUPAC name of (E)-5-phenylhept-2-enal (CID 122379804) is (E)-5-phenylhept-2-enal.
What is the SMILES notation for (E)-5-phenylhept-2-enal?
The canonical SMILES for (E)-5-phenylhept-2-enal is CCC(C/C=C/C=O)c1ccccc1.
What is the InChIKey of (E)-5-phenylhept-2-enal?
The InChIKey is XMDNOEVGVHERRV-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H16O/c1-2-12(8-6-7-11-14)13-9-4-3-5-10-13/h3-7,9-12H,2,8H2,1H3/b7-6+.
What are the key properties of (E)-5-phenylhept-2-enal?
(E)-5-phenylhept-2-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)-5-phenylhept-2-enal is sourced from PubChem (CID 122379804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).