butane;1-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylbenzene;1-methyl-4-phenylbenzene

C30H36 — CID 143258113

IUPACbutane;1-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylbenzene;1-methyl-4-phenylbenzene
SMILESC=C/C=C(\C=C)c1ccc(C)cc1.CCCC.Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C13H12.C13H14.C4H10/c1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-4-6-12(5-2)13-9-7-11(3)8-10-13;1-3-4-2/h2-10H,1H3;4-10H,1-2H2,3H3;3-4H2,1-2H3/b;12-6+;
InChIKeyFVBTXCMJXMSOQM-JFOHBEEMSA-N
MW396.62 g/mol
LogP9.22
Rot. Bonds5

About butane;1-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylbenzene;1-methyl-4-phenylbenzene

butane;1-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylbenzene;1-methyl-4-phenylbenzene (PubChem CID 143258113) has the molecular formula C30H36 and a molecular weight of 396.62 g/mol. Its IUPAC name is butane;1-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylbenzene;1-methyl-4-phenylbenzene.

Molecular Properties

Compound Namebutane;1-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylbenzene;1-methyl-4-phenylbenzene
PubChem CID143258113
Molecular FormulaC30H36
Molecular Weight396.62 g/mol
Exact Mass396.28
IUPAC Namebutane;1-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylbenzene;1-methyl-4-phenylbenzene
SMILESC=C/C=C(\C=C)c1ccc(C)cc1.CCCC.Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C13H12.C13H14.C4H10/c1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-4-6-12(5-2)13-9-7-11(3)8-10-13;1-3-4-2/h2-10H,1H3;4-10H,1-2H2,3H3;3-4H2,1-2H3/b;12-6+;
InChIKeyFVBTXCMJXMSOQM-JFOHBEEMSA-N
XLogP9.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.62
LogP ≤ 59.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

Biphenyl
CID 7095
P-Cymene
CID 7463
7,12-Dimethylbenz(a)anthracene
CID 6001
M-Terphenyl
CID 7076
4-tert-Butyltoluene
CID 7390
1,4-Diethylbenzene
CID 7734
p-Terphenyl
CID 7115
4-Methylbiphenyl
CID 12566
p-alpha-Dimethyl styrene
CID 62385
O-Terphenyl
CID 6766
Diphenylmethane
CID 7580
9,10-Dimethylanthracene
CID 13076

Frequently Asked Questions

What is the IUPAC name of butane;1-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylbenzene;1-methyl-4-phenylbenzene?
The IUPAC name of butane;1-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylbenzene;1-methyl-4-phenylbenzene (CID 143258113) is butane;1-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylbenzene;1-methyl-4-phenylbenzene.
What is the SMILES notation for butane;1-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylbenzene;1-methyl-4-phenylbenzene?
The canonical SMILES for butane;1-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylbenzene;1-methyl-4-phenylbenzene is C=C/C=C(\C=C)c1ccc(C)cc1.CCCC.Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of butane;1-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylbenzene;1-methyl-4-phenylbenzene?
The InChIKey is FVBTXCMJXMSOQM-JFOHBEEMSA-N. The full InChI is InChI=1S/C13H12.C13H14.C4H10/c1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-4-6-12(5-2)13-9-7-11(3)8-10-13;1-3-4-2/h2-10H,1H3;4-10H,1-2H2,3H3;3-4H2,1-2H3/b;12-6+;.
What are the key properties of butane;1-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylbenzene;1-methyl-4-phenylbenzene?
butane;1-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylbenzene;1-methyl-4-phenylbenzene has a molecular weight of 396.62 g/mol, XLogP of 9.22, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butane;1-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylbenzene;1-methyl-4-phenylbenzene is sourced from PubChem (CID 143258113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).