[(E)-6-methylidene-5-propan-2-ylidenehexadec-3-enyl]benzene

C26H40 — CID 132537126

IUPAC[(E)-6-methylidene-5-propan-2-ylidenehexadec-3-enyl]benzene
SMILESC=C(CCCCCCCCCC)C(/C=C/CCc1ccccc1)=C(C)C
InChIInChI=1S/C26H40/c1-5-6-7-8-9-10-11-13-18-24(4)26(23(2)3)22-17-16-21-25-19-14-12-15-20-25/h12,14-15,17,19-20,22H,4-11,13,16,18,21H2,1-3H3/b22-17+
InChIKeyWYVRUTYNFKXZDX-OQKWZONESA-N
MW352.61 g/mol
LogP8.60
Rot. Bonds14

About [(E)-6-methylidene-5-propan-2-ylidenehexadec-3-enyl]benzene

[(E)-6-methylidene-5-propan-2-ylidenehexadec-3-enyl]benzene (PubChem CID 132537126) has the molecular formula C26H40 and a molecular weight of 352.61 g/mol. Its IUPAC name is [(E)-6-methylidene-5-propan-2-ylidenehexadec-3-enyl]benzene.

Molecular Properties

Compound Name[(E)-6-methylidene-5-propan-2-ylidenehexadec-3-enyl]benzene
PubChem CID132537126
Molecular FormulaC26H40
Molecular Weight352.61 g/mol
Exact Mass352.31
IUPAC Name[(E)-6-methylidene-5-propan-2-ylidenehexadec-3-enyl]benzene
SMILESC=C(CCCCCCCCCC)C(/C=C/CCc1ccccc1)=C(C)C
InChIInChI=1S/C26H40/c1-5-6-7-8-9-10-11-13-18-24(4)26(23(2)3)22-17-16-21-25-19-14-12-15-20-25/h12,14-15,17,19-20,22H,4-11,13,16,18,21H2,1-3H3/b22-17+
InChIKeyWYVRUTYNFKXZDX-OQKWZONESA-N
XLogP8.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.61
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

acetaldehyde;oct-1-en-2-ol;propylbenzene
CID 142058386
[(6E)-5-methyl-3-(2-phenylethyl)dodeca-3,4,6-trienyl]benzene
CID 11291313
hexylbenzene;hydrogen peroxide
CID 90001206
dodec-4-enylbenzene
CID 54018856
heptadec-4-enylbenzene
CID 173163087
[(Z)-heptadec-10-enyl]benzene
CID 175397737
nonadec-10-enylbenzene
CID 54264053
octylbenzene
CID 16607
pentadecane;pentadecylbenzene
CID 174970881
octacosylbenzene
CID 14228596
octaoctacontylbenzene
CID 165359374
pentanonacontylbenzene
CID 165359347

Frequently Asked Questions

What is the IUPAC name of [(E)-6-methylidene-5-propan-2-ylidenehexadec-3-enyl]benzene?
The IUPAC name of [(E)-6-methylidene-5-propan-2-ylidenehexadec-3-enyl]benzene (CID 132537126) is [(E)-6-methylidene-5-propan-2-ylidenehexadec-3-enyl]benzene.
What is the SMILES notation for [(E)-6-methylidene-5-propan-2-ylidenehexadec-3-enyl]benzene?
The canonical SMILES for [(E)-6-methylidene-5-propan-2-ylidenehexadec-3-enyl]benzene is C=C(CCCCCCCCCC)C(/C=C/CCc1ccccc1)=C(C)C.
What is the InChIKey of [(E)-6-methylidene-5-propan-2-ylidenehexadec-3-enyl]benzene?
The InChIKey is WYVRUTYNFKXZDX-OQKWZONESA-N. The full InChI is InChI=1S/C26H40/c1-5-6-7-8-9-10-11-13-18-24(4)26(23(2)3)22-17-16-21-25-19-14-12-15-20-25/h12,14-15,17,19-20,22H,4-11,13,16,18,21H2,1-3H3/b22-17+.
What are the key properties of [(E)-6-methylidene-5-propan-2-ylidenehexadec-3-enyl]benzene?
[(E)-6-methylidene-5-propan-2-ylidenehexadec-3-enyl]benzene has a molecular weight of 352.61 g/mol, XLogP of 8.60, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-6-methylidene-5-propan-2-ylidenehexadec-3-enyl]benzene is sourced from PubChem (CID 132537126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).