2,6-dimethylhepta-2,5-diene;1-prop-1-en-2-yl-2-[4-(3-prop-1-en-2-ylphenyl)but-1-en-2-yl]benzene

C31H40 — CID 143636343

IUPAC2,6-dimethylhepta-2,5-diene;1-prop-1-en-2-yl-2-[4-(3-prop-1-en-2-ylphenyl)but-1-en-2-yl]benzene
SMILESC=C(C)c1cccc(CCC(=C)c2ccccc2C(=C)C)c1.CC(C)=CCC=C(C)C
InChIInChI=1S/C22H24.C9H16/c1-16(2)20-10-8-9-19(15-20)14-13-18(5)22-12-7-6-11-21(22)17(3)4;1-8(2)6-5-7-9(3)4/h6-12,15H,1,3,5,13-14H2,2,4H3;6-7H,5H2,1-4H3
InChIKeyZTUAAQZRLRFFIQ-UHFFFAOYSA-N
MW412.66 g/mol
LogP9.71
Rot. Bonds8

About 2,6-dimethylhepta-2,5-diene;1-prop-1-en-2-yl-2-[4-(3-prop-1-en-2-ylphenyl)but-1-en-2-yl]benzene

2,6-dimethylhepta-2,5-diene;1-prop-1-en-2-yl-2-[4-(3-prop-1-en-2-ylphenyl)but-1-en-2-yl]benzene (PubChem CID 143636343) has the molecular formula C31H40 and a molecular weight of 412.66 g/mol. Its IUPAC name is 2,6-dimethylhepta-2,5-diene;1-prop-1-en-2-yl-2-[4-(3-prop-1-en-2-ylphenyl)but-1-en-2-yl]benzene.

Molecular Properties

Compound Name2,6-dimethylhepta-2,5-diene;1-prop-1-en-2-yl-2-[4-(3-prop-1-en-2-ylphenyl)but-1-en-2-yl]benzene
PubChem CID143636343
Molecular FormulaC31H40
Molecular Weight412.66 g/mol
Exact Mass412.31
IUPAC Name2,6-dimethylhepta-2,5-diene;1-prop-1-en-2-yl-2-[4-(3-prop-1-en-2-ylphenyl)but-1-en-2-yl]benzene
SMILESC=C(C)c1cccc(CCC(=C)c2ccccc2C(=C)C)c1.CC(C)=CCC=C(C)C
InChIInChI=1S/C22H24.C9H16/c1-16(2)20-10-8-9-19(15-20)14-13-18(5)22-12-7-6-11-21(22)17(3)4;1-8(2)6-5-7-9(3)4/h6-12,15H,1,3,5,13-14H2,2,4H3;6-7H,5H2,1-4H3
InChIKeyZTUAAQZRLRFFIQ-UHFFFAOYSA-N
XLogP9.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 59.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethylhepta-2,5-diene;1-prop-1-en-2-yl-2-[4-(3-prop-1-en-2-ylphenyl)but-1-en-2-yl]benzene?
The IUPAC name of 2,6-dimethylhepta-2,5-diene;1-prop-1-en-2-yl-2-[4-(3-prop-1-en-2-ylphenyl)but-1-en-2-yl]benzene (CID 143636343) is 2,6-dimethylhepta-2,5-diene;1-prop-1-en-2-yl-2-[4-(3-prop-1-en-2-ylphenyl)but-1-en-2-yl]benzene.
What is the SMILES notation for 2,6-dimethylhepta-2,5-diene;1-prop-1-en-2-yl-2-[4-(3-prop-1-en-2-ylphenyl)but-1-en-2-yl]benzene?
The canonical SMILES for 2,6-dimethylhepta-2,5-diene;1-prop-1-en-2-yl-2-[4-(3-prop-1-en-2-ylphenyl)but-1-en-2-yl]benzene is C=C(C)c1cccc(CCC(=C)c2ccccc2C(=C)C)c1.CC(C)=CCC=C(C)C.
What is the InChIKey of 2,6-dimethylhepta-2,5-diene;1-prop-1-en-2-yl-2-[4-(3-prop-1-en-2-ylphenyl)but-1-en-2-yl]benzene?
The InChIKey is ZTUAAQZRLRFFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24.C9H16/c1-16(2)20-10-8-9-19(15-20)14-13-18(5)22-12-7-6-11-21(22)17(3)4;1-8(2)6-5-7-9(3)4/h6-12,15H,1,3,5,13-14H2,2,4H3;6-7H,5H2,1-4H3.
What are the key properties of 2,6-dimethylhepta-2,5-diene;1-prop-1-en-2-yl-2-[4-(3-prop-1-en-2-ylphenyl)but-1-en-2-yl]benzene?
2,6-dimethylhepta-2,5-diene;1-prop-1-en-2-yl-2-[4-(3-prop-1-en-2-ylphenyl)but-1-en-2-yl]benzene has a molecular weight of 412.66 g/mol, XLogP of 9.71, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethylhepta-2,5-diene;1-prop-1-en-2-yl-2-[4-(3-prop-1-en-2-ylphenyl)but-1-en-2-yl]benzene is sourced from PubChem (CID 143636343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).