1,2-dimethyl-4-[3-methyl-4-[(3E)-3-methyl-4-(2-methylphenyl)buta-1,3-dien-2-yl]phenyl]benzene;ethane

C31H40 — CID 142037607

IUPAC1,2-dimethyl-4-[3-methyl-4-[(3E)-3-methyl-4-(2-methylphenyl)buta-1,3-dien-2-yl]phenyl]benzene;ethane
SMILESC=C(/C(C)=C/c1ccccc1C)c1ccc(-c2ccc(C)c(C)c2)cc1C.CC.CC
InChIInChI=1S/C27H28.2C2H6/c1-18-11-12-25(15-20(18)3)26-13-14-27(22(5)17-26)23(6)21(4)16-24-10-8-7-9-19(24)2;2*1-2/h7-17H,6H2,1-5H3;2*1-2H3/b21-16+;;
InChIKeyHJEAAIJHQVTOTB-UZYBFUPOSA-N
MW412.66 g/mol
LogP9.76
Rot. Bonds4

About 1,2-dimethyl-4-[3-methyl-4-[(3E)-3-methyl-4-(2-methylphenyl)buta-1,3-dien-2-yl]phenyl]benzene;ethane

1,2-dimethyl-4-[3-methyl-4-[(3E)-3-methyl-4-(2-methylphenyl)buta-1,3-dien-2-yl]phenyl]benzene;ethane (PubChem CID 142037607) has the molecular formula C31H40 and a molecular weight of 412.66 g/mol. Its IUPAC name is 1,2-dimethyl-4-[3-methyl-4-[(3E)-3-methyl-4-(2-methylphenyl)buta-1,3-dien-2-yl]phenyl]benzene;ethane.

Molecular Properties

Compound Name1,2-dimethyl-4-[3-methyl-4-[(3E)-3-methyl-4-(2-methylphenyl)buta-1,3-dien-2-yl]phenyl]benzene;ethane
PubChem CID142037607
Molecular FormulaC31H40
Molecular Weight412.66 g/mol
Exact Mass412.31
IUPAC Name1,2-dimethyl-4-[3-methyl-4-[(3E)-3-methyl-4-(2-methylphenyl)buta-1,3-dien-2-yl]phenyl]benzene;ethane
SMILESC=C(/C(C)=C/c1ccccc1C)c1ccc(-c2ccc(C)c(C)c2)cc1C.CC.CC
InChIInChI=1S/C27H28.2C2H6/c1-18-11-12-25(15-20(18)3)26-13-14-27(22(5)17-26)23(6)21(4)16-24-10-8-7-9-19(24)2;2*1-2/h7-17H,6H2,1-5H3;2*1-2H3/b21-16+;;
InChIKeyHJEAAIJHQVTOTB-UZYBFUPOSA-N
XLogP9.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 59.76
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 1,2-dimethyl-4-[3-methyl-4-[(3E)-3-methyl-4-(2-methylphenyl)buta-1,3-dien-2-yl]phenyl]benzene;ethane?
The IUPAC name of 1,2-dimethyl-4-[3-methyl-4-[(3E)-3-methyl-4-(2-methylphenyl)buta-1,3-dien-2-yl]phenyl]benzene;ethane (CID 142037607) is 1,2-dimethyl-4-[3-methyl-4-[(3E)-3-methyl-4-(2-methylphenyl)buta-1,3-dien-2-yl]phenyl]benzene;ethane.
What is the SMILES notation for 1,2-dimethyl-4-[3-methyl-4-[(3E)-3-methyl-4-(2-methylphenyl)buta-1,3-dien-2-yl]phenyl]benzene;ethane?
The canonical SMILES for 1,2-dimethyl-4-[3-methyl-4-[(3E)-3-methyl-4-(2-methylphenyl)buta-1,3-dien-2-yl]phenyl]benzene;ethane is C=C(/C(C)=C/c1ccccc1C)c1ccc(-c2ccc(C)c(C)c2)cc1C.CC.CC.
What is the InChIKey of 1,2-dimethyl-4-[3-methyl-4-[(3E)-3-methyl-4-(2-methylphenyl)buta-1,3-dien-2-yl]phenyl]benzene;ethane?
The InChIKey is HJEAAIJHQVTOTB-UZYBFUPOSA-N. The full InChI is InChI=1S/C27H28.2C2H6/c1-18-11-12-25(15-20(18)3)26-13-14-27(22(5)17-26)23(6)21(4)16-24-10-8-7-9-19(24)2;2*1-2/h7-17H,6H2,1-5H3;2*1-2H3/b21-16+;;.
What are the key properties of 1,2-dimethyl-4-[3-methyl-4-[(3E)-3-methyl-4-(2-methylphenyl)buta-1,3-dien-2-yl]phenyl]benzene;ethane?
1,2-dimethyl-4-[3-methyl-4-[(3E)-3-methyl-4-(2-methylphenyl)buta-1,3-dien-2-yl]phenyl]benzene;ethane has a molecular weight of 412.66 g/mol, XLogP of 9.76, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-4-[3-methyl-4-[(3E)-3-methyl-4-(2-methylphenyl)buta-1,3-dien-2-yl]phenyl]benzene;ethane is sourced from PubChem (CID 142037607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).