1-butan-2-yl-2-methyl-4-(4-methylpenta-1,2,4-trien-3-yl)benzene

C17H22 — CID 123838799

IUPAC1-butan-2-yl-2-methyl-4-(4-methylpenta-1,2,4-trien-3-yl)benzene
SMILESC=C=C(C(=C)C)c1ccc(C(C)CC)c(C)c1
InChIInChI=1S/C17H22/c1-7-13(5)17-10-9-15(11-14(17)6)16(8-2)12(3)4/h9-11,13H,2-3,7H2,1,4-6H3
InChIKeyMRFAHRYUIHNDBJ-UHFFFAOYSA-N
MW226.36 g/mol
LogP5.25
Rot. Bonds4

About 1-butan-2-yl-2-methyl-4-(4-methylpenta-1,2,4-trien-3-yl)benzene

1-butan-2-yl-2-methyl-4-(4-methylpenta-1,2,4-trien-3-yl)benzene (PubChem CID 123838799) has the molecular formula C17H22 and a molecular weight of 226.36 g/mol. Its IUPAC name is 1-butan-2-yl-2-methyl-4-(4-methylpenta-1,2,4-trien-3-yl)benzene.

Molecular Properties

Compound Name1-butan-2-yl-2-methyl-4-(4-methylpenta-1,2,4-trien-3-yl)benzene
PubChem CID123838799
Molecular FormulaC17H22
Molecular Weight226.36 g/mol
Exact Mass226.17
IUPAC Name1-butan-2-yl-2-methyl-4-(4-methylpenta-1,2,4-trien-3-yl)benzene
SMILESC=C=C(C(=C)C)c1ccc(C(C)CC)c(C)c1
InChIInChI=1S/C17H22/c1-7-13(5)17-10-9-15(11-14(17)6)16(8-2)12(3)4/h9-11,13H,2-3,7H2,1,4-6H3
InChIKeyMRFAHRYUIHNDBJ-UHFFFAOYSA-N
XLogP5.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500226.36
LogP ≤ 55.25
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

methyl 4-butan-2-yl-3-methylbenzoate
CID 164538422
(4-butan-2-yl-3-methylphenyl)-methyliodanuidylmethanone
CID 165142649
4-butan-2-yl-3-methylphenol
CID 21413615
1,4-di(butan-2-yl)-2-methylbenzene
CID 58616694
(1S)-1-(2-methyl-4-prop-1-en-2-ylphenyl)-N-[1-(5-methylpyrimidin-4-yl)ethenyl]propan-1-amine
CID 143344862
(E)-but-2-ene;2-(3-methyl-4-pent-4-en-2-ylphenyl)prop-1-en-1-one;propane
CID 142026201
(2S,4S)-4-[4-(3-hydroxyprop-1-en-2-yl)-2-methylphenyl]pentane-1,2-diol
CID 177494143
1-butan-2-yl-2-but-1-en-2-yl-4,5-dimethylbenzene
CID 163662808
4-butan-2-yl-3-methylpyridine
CID 66641815
1-(3-methyl-4-propan-2-ylphenyl)ethanone
CID 89071977
2-(aminomethyl)-4-butan-2-yl-3-prop-1-en-2-ylphenol
CID 170086496
4-butan-2-yl-2-chloro-5-methylphenol
CID 71372422

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-methyl-4-(4-methylpenta-1,2,4-trien-3-yl)benzene?
The IUPAC name of 1-butan-2-yl-2-methyl-4-(4-methylpenta-1,2,4-trien-3-yl)benzene (CID 123838799) is 1-butan-2-yl-2-methyl-4-(4-methylpenta-1,2,4-trien-3-yl)benzene.
What is the SMILES notation for 1-butan-2-yl-2-methyl-4-(4-methylpenta-1,2,4-trien-3-yl)benzene?
The canonical SMILES for 1-butan-2-yl-2-methyl-4-(4-methylpenta-1,2,4-trien-3-yl)benzene is C=C=C(C(=C)C)c1ccc(C(C)CC)c(C)c1.
What is the InChIKey of 1-butan-2-yl-2-methyl-4-(4-methylpenta-1,2,4-trien-3-yl)benzene?
The InChIKey is MRFAHRYUIHNDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22/c1-7-13(5)17-10-9-15(11-14(17)6)16(8-2)12(3)4/h9-11,13H,2-3,7H2,1,4-6H3.
What are the key properties of 1-butan-2-yl-2-methyl-4-(4-methylpenta-1,2,4-trien-3-yl)benzene?
1-butan-2-yl-2-methyl-4-(4-methylpenta-1,2,4-trien-3-yl)benzene has a molecular weight of 226.36 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2-methyl-4-(4-methylpenta-1,2,4-trien-3-yl)benzene is sourced from PubChem (CID 123838799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).