1-(2,3-dimethylbut-3-enyl)-4-methylbenzene;ethane;1-ethyl-4-methylbenzene;2-methylprop-1-ene

C30H50 — CID 177337265

IUPAC1-(2,3-dimethylbut-3-enyl)-4-methylbenzene;ethane;1-ethyl-4-methylbenzene;2-methylprop-1-ene
SMILESC=C(C)C.C=C(C)C(C)Cc1ccc(C)cc1.CC.CC.CCc1ccc(C)cc1
InChIInChI=1S/C13H18.C9H12.C4H8.2C2H6/c1-10(2)12(4)9-13-7-5-11(3)6-8-13;1-3-9-6-4-8(2)5-7-9;1-4(2)3;2*1-2/h5-8,12H,1,9H2,2-4H3;4-7H,3H2,1-2H3;1H2,2-3H3;2*1-2H3
InChIKeyCLAVYRCTDYEOEP-UHFFFAOYSA-N
MW410.73 g/mol
LogP9.94
Rot. Bonds4

About 1-(2,3-dimethylbut-3-enyl)-4-methylbenzene;ethane;1-ethyl-4-methylbenzene;2-methylprop-1-ene

1-(2,3-dimethylbut-3-enyl)-4-methylbenzene;ethane;1-ethyl-4-methylbenzene;2-methylprop-1-ene (PubChem CID 177337265) has the molecular formula C30H50 and a molecular weight of 410.73 g/mol. Its IUPAC name is 1-(2,3-dimethylbut-3-enyl)-4-methylbenzene;ethane;1-ethyl-4-methylbenzene;2-methylprop-1-ene.

Molecular Properties

Compound Name1-(2,3-dimethylbut-3-enyl)-4-methylbenzene;ethane;1-ethyl-4-methylbenzene;2-methylprop-1-ene
PubChem CID177337265
Molecular FormulaC30H50
Molecular Weight410.73 g/mol
Exact Mass410.39
IUPAC Name1-(2,3-dimethylbut-3-enyl)-4-methylbenzene;ethane;1-ethyl-4-methylbenzene;2-methylprop-1-ene
SMILESC=C(C)C.C=C(C)C(C)Cc1ccc(C)cc1.CC.CC.CCc1ccc(C)cc1
InChIInChI=1S/C13H18.C9H12.C4H8.2C2H6/c1-10(2)12(4)9-13-7-5-11(3)6-8-13;1-3-9-6-4-8(2)5-7-9;1-4(2)3;2*1-2/h5-8,12H,1,9H2,2-4H3;4-7H,3H2,1-2H3;1H2,2-3H3;2*1-2H3
InChIKeyCLAVYRCTDYEOEP-UHFFFAOYSA-N
XLogP9.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.73
LogP ≤ 59.94
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

4-(2,3-dimethylbut-3-enyl)phenol;ethane;prop-1-ene
CID 143586825
(3R)-N-ethyl-3-methyl-4-(4-methylphenyl)but-1-en-2-amine
CID 142994215
3-methyl-1-(4-methylphenyl)but-3-en-2-amine
CID 79190743
ethane;1-ethyl-4-methylbenzene;fluoromethane
CID 142146910
bis(1-ethyl-4-methylbenzene);hydrate
CID 175281588
1-ethyl-4-methylbenzene;propane
CID 144580802
ethane;1-ethyl-4-methylbenzene;prop-1-ene
CID 143347591
butane;1-ethyl-4-methylbenzene;methane;2-methylpropane
CID 160516837
(2S)-N'-hydroxy-2-methyl-3-(4-methylphenyl)propanimidamide
CID 172940678
1-methyl-4-[(2R)-2-prop-1-en-2-ylhexyl]benzene
CID 158829863
2-(4-ethylphenyl)-3-(4-methylphenyl)propanoic acid
CID 82092601
1-(2-ethyl-4-methylpent-4-enyl)-4-methylbenzene
CID 169120124

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylbut-3-enyl)-4-methylbenzene;ethane;1-ethyl-4-methylbenzene;2-methylprop-1-ene?
The IUPAC name of 1-(2,3-dimethylbut-3-enyl)-4-methylbenzene;ethane;1-ethyl-4-methylbenzene;2-methylprop-1-ene (CID 177337265) is 1-(2,3-dimethylbut-3-enyl)-4-methylbenzene;ethane;1-ethyl-4-methylbenzene;2-methylprop-1-ene.
What is the SMILES notation for 1-(2,3-dimethylbut-3-enyl)-4-methylbenzene;ethane;1-ethyl-4-methylbenzene;2-methylprop-1-ene?
The canonical SMILES for 1-(2,3-dimethylbut-3-enyl)-4-methylbenzene;ethane;1-ethyl-4-methylbenzene;2-methylprop-1-ene is C=C(C)C.C=C(C)C(C)Cc1ccc(C)cc1.CC.CC.CCc1ccc(C)cc1.
What is the InChIKey of 1-(2,3-dimethylbut-3-enyl)-4-methylbenzene;ethane;1-ethyl-4-methylbenzene;2-methylprop-1-ene?
The InChIKey is CLAVYRCTDYEOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18.C9H12.C4H8.2C2H6/c1-10(2)12(4)9-13-7-5-11(3)6-8-13;1-3-9-6-4-8(2)5-7-9;1-4(2)3;2*1-2/h5-8,12H,1,9H2,2-4H3;4-7H,3H2,1-2H3;1H2,2-3H3;2*1-2H3.
What are the key properties of 1-(2,3-dimethylbut-3-enyl)-4-methylbenzene;ethane;1-ethyl-4-methylbenzene;2-methylprop-1-ene?
1-(2,3-dimethylbut-3-enyl)-4-methylbenzene;ethane;1-ethyl-4-methylbenzene;2-methylprop-1-ene has a molecular weight of 410.73 g/mol, XLogP of 9.94, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylbut-3-enyl)-4-methylbenzene;ethane;1-ethyl-4-methylbenzene;2-methylprop-1-ene is sourced from PubChem (CID 177337265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).