(1E,2E)-6-[(E)-but-1-enyl]-1-[(E)-but-2-enylidene]-2-ethylidene-5-[(3Z)-hexa-1,3,5-trien-2-yl]acenaphthylene

C28H28 — CID 143743106

IUPAC(1E,2E)-6-[(E)-but-1-enyl]-1-[(E)-but-2-enylidene]-2-ethylidene-5-[(3Z)-hexa-1,3,5-trien-2-yl]acenaphthylene
SMILESC=C/C=C\C(=C)c1ccc2c3c(ccc(/C=C/CC)c13)C(=C/C=C/C)/C2=C\C
InChIInChI=1S/C28H28/c1-6-10-13-20(5)23-18-19-25-22(9-4)24(15-12-8-3)26-17-16-21(14-11-7-2)27(23)28(25)26/h6,8-19H,1,5,7H2,2-4H3/b12-8+,13-10-,14-11+,22-9+,24-15+
InChIKeyMHYVNMOWOBZAHH-PLSUKZKGSA-N
MW364.53 g/mol
LogP8.39
Rot. Bonds6

About (1E,2E)-6-[(E)-but-1-enyl]-1-[(E)-but-2-enylidene]-2-ethylidene-5-[(3Z)-hexa-1,3,5-trien-2-yl]acenaphthylene

(1E,2E)-6-[(E)-but-1-enyl]-1-[(E)-but-2-enylidene]-2-ethylidene-5-[(3Z)-hexa-1,3,5-trien-2-yl]acenaphthylene (PubChem CID 143743106) has the molecular formula C28H28 and a molecular weight of 364.53 g/mol. Its IUPAC name is (1E,2E)-6-[(E)-but-1-enyl]-1-[(E)-but-2-enylidene]-2-ethylidene-5-[(3Z)-hexa-1,3,5-trien-2-yl]acenaphthylene.

Molecular Properties

Compound Name(1E,2E)-6-[(E)-but-1-enyl]-1-[(E)-but-2-enylidene]-2-ethylidene-5-[(3Z)-hexa-1,3,5-trien-2-yl]acenaphthylene
PubChem CID143743106
Molecular FormulaC28H28
Molecular Weight364.53 g/mol
Exact Mass364.22
IUPAC Name(1E,2E)-6-[(E)-but-1-enyl]-1-[(E)-but-2-enylidene]-2-ethylidene-5-[(3Z)-hexa-1,3,5-trien-2-yl]acenaphthylene
SMILESC=C/C=C\C(=C)c1ccc2c3c(ccc(/C=C/CC)c13)C(=C/C=C/C)/C2=C\C
InChIInChI=1S/C28H28/c1-6-10-13-20(5)23-18-19-25-22(9-4)24(15-12-8-3)26-17-16-21(14-11-7-2)27(23)28(25)26/h6,8-19H,1,5,7H2,2-4H3/b12-8+,13-10-,14-11+,22-9+,24-15+
InChIKeyMHYVNMOWOBZAHH-PLSUKZKGSA-N
XLogP8.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.53
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E,2E)-6-[(E)-but-1-enyl]-1-[(E)-but-2-enylidene]-2-ethylidene-5-[(3Z)-hexa-1,3,5-trien-2-yl]acenaphthylene?
The IUPAC name of (1E,2E)-6-[(E)-but-1-enyl]-1-[(E)-but-2-enylidene]-2-ethylidene-5-[(3Z)-hexa-1,3,5-trien-2-yl]acenaphthylene (CID 143743106) is (1E,2E)-6-[(E)-but-1-enyl]-1-[(E)-but-2-enylidene]-2-ethylidene-5-[(3Z)-hexa-1,3,5-trien-2-yl]acenaphthylene.
What is the SMILES notation for (1E,2E)-6-[(E)-but-1-enyl]-1-[(E)-but-2-enylidene]-2-ethylidene-5-[(3Z)-hexa-1,3,5-trien-2-yl]acenaphthylene?
The canonical SMILES for (1E,2E)-6-[(E)-but-1-enyl]-1-[(E)-but-2-enylidene]-2-ethylidene-5-[(3Z)-hexa-1,3,5-trien-2-yl]acenaphthylene is C=C/C=C\C(=C)c1ccc2c3c(ccc(/C=C/CC)c13)C(=C/C=C/C)/C2=C\C.
What is the InChIKey of (1E,2E)-6-[(E)-but-1-enyl]-1-[(E)-but-2-enylidene]-2-ethylidene-5-[(3Z)-hexa-1,3,5-trien-2-yl]acenaphthylene?
The InChIKey is MHYVNMOWOBZAHH-PLSUKZKGSA-N. The full InChI is InChI=1S/C28H28/c1-6-10-13-20(5)23-18-19-25-22(9-4)24(15-12-8-3)26-17-16-21(14-11-7-2)27(23)28(25)26/h6,8-19H,1,5,7H2,2-4H3/b12-8+,13-10-,14-11+,22-9+,24-15+.
What are the key properties of (1E,2E)-6-[(E)-but-1-enyl]-1-[(E)-but-2-enylidene]-2-ethylidene-5-[(3Z)-hexa-1,3,5-trien-2-yl]acenaphthylene?
(1E,2E)-6-[(E)-but-1-enyl]-1-[(E)-but-2-enylidene]-2-ethylidene-5-[(3Z)-hexa-1,3,5-trien-2-yl]acenaphthylene has a molecular weight of 364.53 g/mol, XLogP of 8.39, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,2E)-6-[(E)-but-1-enyl]-1-[(E)-but-2-enylidene]-2-ethylidene-5-[(3Z)-hexa-1,3,5-trien-2-yl]acenaphthylene is sourced from PubChem (CID 143743106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).