(2E)-2-benzylidenehexanal

C13H16O — CID 5385520

IUPAC(2E)-2-benzylidenehexanal
SMILESCCCC/C(C=O)=C\c1ccccc1
InChIInChI=1S/C13H16O/c1-2-3-7-13(11-14)10-12-8-5-4-6-9-12/h4-6,8-11H,2-3,7H2,1H3/b13-10+
InChIKeyGFBCBQNBXRPRQD-JLHYYAGUSA-N
MW188.27 g/mol
LogP3.46
Rot. Bonds5

About (2E)-2-benzylidenehexanal

(2E)-2-benzylidenehexanal (PubChem CID 5385520) has the molecular formula C13H16O and a molecular weight of 188.27 g/mol. Its IUPAC name is (2E)-2-benzylidenehexanal.

Molecular Properties

Compound Name(2E)-2-benzylidenehexanal
PubChem CID5385520
Molecular FormulaC13H16O
Molecular Weight188.27 g/mol
Exact Mass188.12
IUPAC Name(2E)-2-benzylidenehexanal
SMILESCCCC/C(C=O)=C\c1ccccc1
InChIInChI=1S/C13H16O/c1-2-3-7-13(11-14)10-12-8-5-4-6-9-12/h4-6,8-11H,2-3,7H2,1H3/b13-10+
InChIKeyGFBCBQNBXRPRQD-JLHYYAGUSA-N
XLogP3.46
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 ≤ 53.46
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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Frequently Asked Questions

What is the IUPAC name of (2E)-2-benzylidenehexanal?
The IUPAC name of (2E)-2-benzylidenehexanal (CID 5385520) is (2E)-2-benzylidenehexanal.
What is the SMILES notation for (2E)-2-benzylidenehexanal?
The canonical SMILES for (2E)-2-benzylidenehexanal is CCCC/C(C=O)=C\c1ccccc1.
What is the InChIKey of (2E)-2-benzylidenehexanal?
The InChIKey is GFBCBQNBXRPRQD-JLHYYAGUSA-N. The full InChI is InChI=1S/C13H16O/c1-2-3-7-13(11-14)10-12-8-5-4-6-9-12/h4-6,8-11H,2-3,7H2,1H3/b13-10+.
What are the key properties of (2E)-2-benzylidenehexanal?
(2E)-2-benzylidenehexanal has a molecular weight of 188.27 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-benzylidenehexanal is sourced from PubChem (CID 5385520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).