1-[(E)-3,3-dimethylbut-1-enyl]-4-ethenylbenzene;2,4-dimethyl-1-propylbenzene;ethane;ethene

C29H44 — CID 143048608

IUPAC1-[(E)-3,3-dimethylbut-1-enyl]-4-ethenylbenzene;2,4-dimethyl-1-propylbenzene;ethane;ethene
SMILESC=C.C=Cc1ccc(/C=C/C(C)(C)C)cc1.CC.CCCc1ccc(C)cc1C
InChIInChI=1S/C14H18.C11H16.C2H6.C2H4/c1-5-12-6-8-13(9-7-12)10-11-14(2,3)4;1-4-5-11-7-6-9(2)8-10(11)3;2*1-2/h5-11H,1H2,2-4H3;6-8H,4-5H2,1-3H3;1-2H3;1-2H2/b11-10+;;;
InChIKeyWKRCLVCNOGLBMN-QFVIODRTSA-N
MW392.67 g/mol
LogP9.47
Rot. Bonds4

About 1-[(E)-3,3-dimethylbut-1-enyl]-4-ethenylbenzene;2,4-dimethyl-1-propylbenzene;ethane;ethene

1-[(E)-3,3-dimethylbut-1-enyl]-4-ethenylbenzene;2,4-dimethyl-1-propylbenzene;ethane;ethene (PubChem CID 143048608) has the molecular formula C29H44 and a molecular weight of 392.67 g/mol. Its IUPAC name is 1-[(E)-3,3-dimethylbut-1-enyl]-4-ethenylbenzene;2,4-dimethyl-1-propylbenzene;ethane;ethene.

Molecular Properties

Compound Name1-[(E)-3,3-dimethylbut-1-enyl]-4-ethenylbenzene;2,4-dimethyl-1-propylbenzene;ethane;ethene
PubChem CID143048608
Molecular FormulaC29H44
Molecular Weight392.67 g/mol
Exact Mass392.34
IUPAC Name1-[(E)-3,3-dimethylbut-1-enyl]-4-ethenylbenzene;2,4-dimethyl-1-propylbenzene;ethane;ethene
SMILESC=C.C=Cc1ccc(/C=C/C(C)(C)C)cc1.CC.CCCc1ccc(C)cc1C
InChIInChI=1S/C14H18.C11H16.C2H6.C2H4/c1-5-12-6-8-13(9-7-12)10-11-14(2,3)4;1-4-5-11-7-6-9(2)8-10(11)3;2*1-2/h5-11H,1H2,2-4H3;6-8H,4-5H2,1-3H3;1-2H3;1-2H2/b11-10+;;;
InChIKeyWKRCLVCNOGLBMN-QFVIODRTSA-N
XLogP9.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.67
LogP ≤ 59.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

but-1-ene;2,4-dimethyl-1-propylbenzene;ethane
CID 165130204
ethane;2-ethenyl-4-methyl-1-propylbenzene;2-ethenyl-7-[(Z)-2-(7-propylnaphthalen-2-yl)ethenyl]naphthalene
CID 143531982
1-ethenyl-5,7-dimethyl-2-propylnaphthalene
CID 143776422
4-(3,3-dimethylbut-1-enyl)-1,2-dimethylbenzene
CID 135010442
2-(2,4-dimethylphenyl)-N-ethylethanamine
CID 62801673
1-hept-6-enyl-2,4-dimethylbenzene
CID 91041017
1-N-[2-(2,4-dimethylphenyl)ethyl]-2-N,2-dimethylpropane-1,2-diamine
CID 115222418
1-ethenyl-4-(4-methylphenyl)benzene;hexane
CID 142178486
1-tert-butyl-4-ethenylbenzene;2-ethenyl-1,4-dimethylbenzene
CID 19908653
1-ethenyl-4-methylbenzene;methane
CID 142136023
CID 174976037
CID 174976037
2-(4-ethenyl-3-propylphenyl)-6-methylnaphthalene
CID 177009018

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3,3-dimethylbut-1-enyl]-4-ethenylbenzene;2,4-dimethyl-1-propylbenzene;ethane;ethene?
The IUPAC name of 1-[(E)-3,3-dimethylbut-1-enyl]-4-ethenylbenzene;2,4-dimethyl-1-propylbenzene;ethane;ethene (CID 143048608) is 1-[(E)-3,3-dimethylbut-1-enyl]-4-ethenylbenzene;2,4-dimethyl-1-propylbenzene;ethane;ethene.
What is the SMILES notation for 1-[(E)-3,3-dimethylbut-1-enyl]-4-ethenylbenzene;2,4-dimethyl-1-propylbenzene;ethane;ethene?
The canonical SMILES for 1-[(E)-3,3-dimethylbut-1-enyl]-4-ethenylbenzene;2,4-dimethyl-1-propylbenzene;ethane;ethene is C=C.C=Cc1ccc(/C=C/C(C)(C)C)cc1.CC.CCCc1ccc(C)cc1C.
What is the InChIKey of 1-[(E)-3,3-dimethylbut-1-enyl]-4-ethenylbenzene;2,4-dimethyl-1-propylbenzene;ethane;ethene?
The InChIKey is WKRCLVCNOGLBMN-QFVIODRTSA-N. The full InChI is InChI=1S/C14H18.C11H16.C2H6.C2H4/c1-5-12-6-8-13(9-7-12)10-11-14(2,3)4;1-4-5-11-7-6-9(2)8-10(11)3;2*1-2/h5-11H,1H2,2-4H3;6-8H,4-5H2,1-3H3;1-2H3;1-2H2/b11-10+;;;.
What are the key properties of 1-[(E)-3,3-dimethylbut-1-enyl]-4-ethenylbenzene;2,4-dimethyl-1-propylbenzene;ethane;ethene?
1-[(E)-3,3-dimethylbut-1-enyl]-4-ethenylbenzene;2,4-dimethyl-1-propylbenzene;ethane;ethene has a molecular weight of 392.67 g/mol, XLogP of 9.47, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3,3-dimethylbut-1-enyl]-4-ethenylbenzene;2,4-dimethyl-1-propylbenzene;ethane;ethene is sourced from PubChem (CID 143048608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).