(6E)-2,6-bis[[4-(diethoxymethyl)phenyl]methylidene]cyclohexan-1-one

C30H38O5 — CID 155664368

IUPAC(6E)-2,6-bis[[4-(diethoxymethyl)phenyl]methylidene]cyclohexan-1-one
SMILESCCOC(OCC)c1ccc(C=C2CCC/C(=C\c3ccc(C(OCC)OCC)cc3)C2=O)cc1
InChIInChI=1S/C30H38O5/c1-5-32-29(33-6-2)24-16-12-22(13-17-24)20-26-10-9-11-27(28(26)31)21-23-14-18-25(19-15-23)30(34-7-3)35-8-4/h12-21,29-30H,5-11H2,1-4H3/b26-20+,27-21?
InChIKeyUJOCWYJFYFOBLR-OJNLRUGGSA-N
MW478.63 g/mol
LogP7.05
Rot. Bonds12

About (6E)-2,6-bis[[4-(diethoxymethyl)phenyl]methylidene]cyclohexan-1-one

(6E)-2,6-bis[[4-(diethoxymethyl)phenyl]methylidene]cyclohexan-1-one (PubChem CID 155664368) has the molecular formula C30H38O5 and a molecular weight of 478.63 g/mol. Its IUPAC name is (6E)-2,6-bis[[4-(diethoxymethyl)phenyl]methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name(6E)-2,6-bis[[4-(diethoxymethyl)phenyl]methylidene]cyclohexan-1-one
PubChem CID155664368
Molecular FormulaC30H38O5
Molecular Weight478.63 g/mol
Exact Mass478.27
IUPAC Name(6E)-2,6-bis[[4-(diethoxymethyl)phenyl]methylidene]cyclohexan-1-one
SMILESCCOC(OCC)c1ccc(C=C2CCC/C(=C\c3ccc(C(OCC)OCC)cc3)C2=O)cc1
InChIInChI=1S/C30H38O5/c1-5-32-29(33-6-2)24-16-12-22(13-17-24)20-26-10-9-11-27(28(26)31)21-23-14-18-25(19-15-23)30(34-7-3)35-8-4/h12-21,29-30H,5-11H2,1-4H3/b26-20+,27-21?
InChIKeyUJOCWYJFYFOBLR-OJNLRUGGSA-N
XLogP7.05
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.63
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6E)-2,6-bis[[4-(diethoxymethyl)phenyl]methylidene]cyclohexan-1-one?
The IUPAC name of (6E)-2,6-bis[[4-(diethoxymethyl)phenyl]methylidene]cyclohexan-1-one (CID 155664368) is (6E)-2,6-bis[[4-(diethoxymethyl)phenyl]methylidene]cyclohexan-1-one.
What is the SMILES notation for (6E)-2,6-bis[[4-(diethoxymethyl)phenyl]methylidene]cyclohexan-1-one?
The canonical SMILES for (6E)-2,6-bis[[4-(diethoxymethyl)phenyl]methylidene]cyclohexan-1-one is CCOC(OCC)c1ccc(C=C2CCC/C(=C\c3ccc(C(OCC)OCC)cc3)C2=O)cc1.
What is the InChIKey of (6E)-2,6-bis[[4-(diethoxymethyl)phenyl]methylidene]cyclohexan-1-one?
The InChIKey is UJOCWYJFYFOBLR-OJNLRUGGSA-N. The full InChI is InChI=1S/C30H38O5/c1-5-32-29(33-6-2)24-16-12-22(13-17-24)20-26-10-9-11-27(28(26)31)21-23-14-18-25(19-15-23)30(34-7-3)35-8-4/h12-21,29-30H,5-11H2,1-4H3/b26-20+,27-21?.
What are the key properties of (6E)-2,6-bis[[4-(diethoxymethyl)phenyl]methylidene]cyclohexan-1-one?
(6E)-2,6-bis[[4-(diethoxymethyl)phenyl]methylidene]cyclohexan-1-one has a molecular weight of 478.63 g/mol, XLogP of 7.05, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-2,6-bis[[4-(diethoxymethyl)phenyl]methylidene]cyclohexan-1-one is sourced from PubChem (CID 155664368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).