(7E,9E,11E)-7,10-bis(ethenyl)-11,14-dimethyl-6-methylidenepentadeca-1,3,7,9,11,14-hexaene;1,4-xylene

C30H38 — CID 142975589

IUPAC(7E,9E,11E)-7,10-bis(ethenyl)-11,14-dimethyl-6-methylidenepentadeca-1,3,7,9,11,14-hexaene;1,4-xylene
SMILESC=CC=CCC(=C)/C(C=C)=C/C=C(C=C)/C(C)=C/CC(=C)C.Cc1ccc(C)cc1
InChIInChI=1S/C22H28.C8H10/c1-8-11-12-13-19(6)21(9-2)16-17-22(10-3)20(7)15-14-18(4)5;1-7-3-5-8(2)6-4-7/h8-12,15-17H,1-4,6,13-14H2,5,7H3;3-6H,1-2H3/b12-11?,20-15+,21-16+,22-17+;
InChIKeyZROTWIUOYIPUBL-AONYBMPMSA-N
MW398.63 g/mol
LogP9.12
Rot. Bonds10

About (7E,9E,11E)-7,10-bis(ethenyl)-11,14-dimethyl-6-methylidenepentadeca-1,3,7,9,11,14-hexaene;1,4-xylene

(7E,9E,11E)-7,10-bis(ethenyl)-11,14-dimethyl-6-methylidenepentadeca-1,3,7,9,11,14-hexaene;1,4-xylene (PubChem CID 142975589) has the molecular formula C30H38 and a molecular weight of 398.63 g/mol. Its IUPAC name is (7E,9E,11E)-7,10-bis(ethenyl)-11,14-dimethyl-6-methylidenepentadeca-1,3,7,9,11,14-hexaene;1,4-xylene.

Molecular Properties

Compound Name(7E,9E,11E)-7,10-bis(ethenyl)-11,14-dimethyl-6-methylidenepentadeca-1,3,7,9,11,14-hexaene;1,4-xylene
PubChem CID142975589
Molecular FormulaC30H38
Molecular Weight398.63 g/mol
Exact Mass398.30
IUPAC Name(7E,9E,11E)-7,10-bis(ethenyl)-11,14-dimethyl-6-methylidenepentadeca-1,3,7,9,11,14-hexaene;1,4-xylene
SMILESC=CC=CCC(=C)/C(C=C)=C/C=C(C=C)/C(C)=C/CC(=C)C.Cc1ccc(C)cc1
InChIInChI=1S/C22H28.C8H10/c1-8-11-12-13-19(6)21(9-2)16-17-22(10-3)20(7)15-14-18(4)5;1-7-3-5-8(2)6-4-7/h8-12,15-17H,1-4,6,13-14H2,5,7H3;3-6H,1-2H3/b12-11?,20-15+,21-16+,22-17+;
InChIKeyZROTWIUOYIPUBL-AONYBMPMSA-N
XLogP9.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (7E,9E,11E)-7,10-bis(ethenyl)-11,14-dimethyl-6-methylidenepentadeca-1,3,7,9,11,14-hexaene;1,4-xylene?
The IUPAC name of (7E,9E,11E)-7,10-bis(ethenyl)-11,14-dimethyl-6-methylidenepentadeca-1,3,7,9,11,14-hexaene;1,4-xylene (CID 142975589) is (7E,9E,11E)-7,10-bis(ethenyl)-11,14-dimethyl-6-methylidenepentadeca-1,3,7,9,11,14-hexaene;1,4-xylene.
What is the SMILES notation for (7E,9E,11E)-7,10-bis(ethenyl)-11,14-dimethyl-6-methylidenepentadeca-1,3,7,9,11,14-hexaene;1,4-xylene?
The canonical SMILES for (7E,9E,11E)-7,10-bis(ethenyl)-11,14-dimethyl-6-methylidenepentadeca-1,3,7,9,11,14-hexaene;1,4-xylene is C=CC=CCC(=C)/C(C=C)=C/C=C(C=C)/C(C)=C/CC(=C)C.Cc1ccc(C)cc1.
What is the InChIKey of (7E,9E,11E)-7,10-bis(ethenyl)-11,14-dimethyl-6-methylidenepentadeca-1,3,7,9,11,14-hexaene;1,4-xylene?
The InChIKey is ZROTWIUOYIPUBL-AONYBMPMSA-N. The full InChI is InChI=1S/C22H28.C8H10/c1-8-11-12-13-19(6)21(9-2)16-17-22(10-3)20(7)15-14-18(4)5;1-7-3-5-8(2)6-4-7/h8-12,15-17H,1-4,6,13-14H2,5,7H3;3-6H,1-2H3/b12-11?,20-15+,21-16+,22-17+;.
What are the key properties of (7E,9E,11E)-7,10-bis(ethenyl)-11,14-dimethyl-6-methylidenepentadeca-1,3,7,9,11,14-hexaene;1,4-xylene?
(7E,9E,11E)-7,10-bis(ethenyl)-11,14-dimethyl-6-methylidenepentadeca-1,3,7,9,11,14-hexaene;1,4-xylene has a molecular weight of 398.63 g/mol, XLogP of 9.12, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (7E,9E,11E)-7,10-bis(ethenyl)-11,14-dimethyl-6-methylidenepentadeca-1,3,7,9,11,14-hexaene;1,4-xylene is sourced from PubChem (CID 142975589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).