(E,4Z)-4-(6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene)but-2-enal

C15H16O — CID 19013076

IUPAC(E,4Z)-4-(6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene)but-2-enal
SMILESO=C/C=C/C=C1/CCCCc2ccccc21
InChIInChI=1S/C15H16O/c16-12-6-5-10-14-8-2-1-7-13-9-3-4-11-15(13)14/h3-6,9-12H,1-2,7-8H2/b6-5+,14-10-
InChIKeyCRDKPEFBKPCTKL-WYCQDPOXSA-N
MW212.29 g/mol
LogP3.55
Rot. Bonds2

About (E,4Z)-4-(6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene)but-2-enal

(E,4Z)-4-(6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene)but-2-enal (PubChem CID 19013076) has the molecular formula C15H16O and a molecular weight of 212.29 g/mol. Its IUPAC name is (E,4Z)-4-(6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene)but-2-enal.

Molecular Properties

Compound Name(E,4Z)-4-(6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene)but-2-enal
PubChem CID19013076
Molecular FormulaC15H16O
Molecular Weight212.29 g/mol
Exact Mass212.12
IUPAC Name(E,4Z)-4-(6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene)but-2-enal
SMILESO=C/C=C/C=C1/CCCCc2ccccc21
InChIInChI=1S/C15H16O/c16-12-6-5-10-14-8-2-1-7-13-9-3-4-11-15(13)14/h3-6,9-12H,1-2,7-8H2/b6-5+,14-10-
InChIKeyCRDKPEFBKPCTKL-WYCQDPOXSA-N
XLogP3.55
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 53.55
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 (E,4Z)-4-(6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene)but-2-enal?
The IUPAC name of (E,4Z)-4-(6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene)but-2-enal (CID 19013076) is (E,4Z)-4-(6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene)but-2-enal.
What is the SMILES notation for (E,4Z)-4-(6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene)but-2-enal?
The canonical SMILES for (E,4Z)-4-(6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene)but-2-enal is O=C/C=C/C=C1/CCCCc2ccccc21.
What is the InChIKey of (E,4Z)-4-(6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene)but-2-enal?
The InChIKey is CRDKPEFBKPCTKL-WYCQDPOXSA-N. The full InChI is InChI=1S/C15H16O/c16-12-6-5-10-14-8-2-1-7-13-9-3-4-11-15(13)14/h3-6,9-12H,1-2,7-8H2/b6-5+,14-10-.
What are the key properties of (E,4Z)-4-(6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene)but-2-enal?
(E,4Z)-4-(6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene)but-2-enal has a molecular weight of 212.29 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4Z)-4-(6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene)but-2-enal is sourced from PubChem (CID 19013076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).