ethane;1-methyl-2-(2-methylcyclohexa-1,3-dien-1-yl)benzene;1-methyl-4-[(2E)-penta-2,4-dien-2-yl]benzene;propane

C31H44 — CID 143424051

IUPACethane;1-methyl-2-(2-methylcyclohexa-1,3-dien-1-yl)benzene;1-methyl-4-[(2E)-penta-2,4-dien-2-yl]benzene;propane
SMILESC=C/C=C(\C)c1ccc(C)cc1.CC.CC1=C(c2ccccc2C)CCC=C1.CCC
InChIInChI=1S/C14H16.C12H14.C3H8.C2H6/c1-11-7-3-5-9-13(11)14-10-6-4-8-12(14)2;1-4-5-11(3)12-8-6-10(2)7-9-12;1-3-2;1-2/h3-5,7-9H,6,10H2,1-2H3;4-9H,1H2,2-3H3;3H2,1-2H3;1-2H3/b;11-5+;;
InChIKeyVJOTWROWVGGEBQ-UQSXJQFXSA-N
MW416.69 g/mol
LogP10.15
Rot. Bonds3

About ethane;1-methyl-2-(2-methylcyclohexa-1,3-dien-1-yl)benzene;1-methyl-4-[(2E)-penta-2,4-dien-2-yl]benzene;propane

ethane;1-methyl-2-(2-methylcyclohexa-1,3-dien-1-yl)benzene;1-methyl-4-[(2E)-penta-2,4-dien-2-yl]benzene;propane (PubChem CID 143424051) has the molecular formula C31H44 and a molecular weight of 416.69 g/mol. Its IUPAC name is ethane;1-methyl-2-(2-methylcyclohexa-1,3-dien-1-yl)benzene;1-methyl-4-[(2E)-penta-2,4-dien-2-yl]benzene;propane.

Molecular Properties

Compound Nameethane;1-methyl-2-(2-methylcyclohexa-1,3-dien-1-yl)benzene;1-methyl-4-[(2E)-penta-2,4-dien-2-yl]benzene;propane
PubChem CID143424051
Molecular FormulaC31H44
Molecular Weight416.69 g/mol
Exact Mass416.34
IUPAC Nameethane;1-methyl-2-(2-methylcyclohexa-1,3-dien-1-yl)benzene;1-methyl-4-[(2E)-penta-2,4-dien-2-yl]benzene;propane
SMILESC=C/C=C(\C)c1ccc(C)cc1.CC.CC1=C(c2ccccc2C)CCC=C1.CCC
InChIInChI=1S/C14H16.C12H14.C3H8.C2H6/c1-11-7-3-5-9-13(11)14-10-6-4-8-12(14)2;1-4-5-11(3)12-8-6-10(2)7-9-12;1-3-2;1-2/h3-5,7-9H,6,10H2,1-2H3;4-9H,1H2,2-3H3;3H2,1-2H3;1-2H3/b;11-5+;;
InChIKeyVJOTWROWVGGEBQ-UQSXJQFXSA-N
XLogP10.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.69
LogP ≤ 510.15
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 ethane;1-methyl-2-(2-methylcyclohexa-1,3-dien-1-yl)benzene;1-methyl-4-[(2E)-penta-2,4-dien-2-yl]benzene;propane?
The IUPAC name of ethane;1-methyl-2-(2-methylcyclohexa-1,3-dien-1-yl)benzene;1-methyl-4-[(2E)-penta-2,4-dien-2-yl]benzene;propane (CID 143424051) is ethane;1-methyl-2-(2-methylcyclohexa-1,3-dien-1-yl)benzene;1-methyl-4-[(2E)-penta-2,4-dien-2-yl]benzene;propane.
What is the SMILES notation for ethane;1-methyl-2-(2-methylcyclohexa-1,3-dien-1-yl)benzene;1-methyl-4-[(2E)-penta-2,4-dien-2-yl]benzene;propane?
The canonical SMILES for ethane;1-methyl-2-(2-methylcyclohexa-1,3-dien-1-yl)benzene;1-methyl-4-[(2E)-penta-2,4-dien-2-yl]benzene;propane is C=C/C=C(\C)c1ccc(C)cc1.CC.CC1=C(c2ccccc2C)CCC=C1.CCC.
What is the InChIKey of ethane;1-methyl-2-(2-methylcyclohexa-1,3-dien-1-yl)benzene;1-methyl-4-[(2E)-penta-2,4-dien-2-yl]benzene;propane?
The InChIKey is VJOTWROWVGGEBQ-UQSXJQFXSA-N. The full InChI is InChI=1S/C14H16.C12H14.C3H8.C2H6/c1-11-7-3-5-9-13(11)14-10-6-4-8-12(14)2;1-4-5-11(3)12-8-6-10(2)7-9-12;1-3-2;1-2/h3-5,7-9H,6,10H2,1-2H3;4-9H,1H2,2-3H3;3H2,1-2H3;1-2H3/b;11-5+;;.
What are the key properties of ethane;1-methyl-2-(2-methylcyclohexa-1,3-dien-1-yl)benzene;1-methyl-4-[(2E)-penta-2,4-dien-2-yl]benzene;propane?
ethane;1-methyl-2-(2-methylcyclohexa-1,3-dien-1-yl)benzene;1-methyl-4-[(2E)-penta-2,4-dien-2-yl]benzene;propane has a molecular weight of 416.69 g/mol, XLogP of 10.15, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-2-(2-methylcyclohexa-1,3-dien-1-yl)benzene;1-methyl-4-[(2E)-penta-2,4-dien-2-yl]benzene;propane is sourced from PubChem (CID 143424051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).