1-(4-chlorobut-1-ynyl)-2,4-di(propan-2-yl)benzene

C16H21Cl — CID 60800049

IUPAC1-(4-chlorobut-1-ynyl)-2,4-di(propan-2-yl)benzene
SMILESCC(C)c1ccc(C#CCCCl)c(C(C)C)c1
InChIInChI=1S/C16H21Cl/c1-12(2)15-9-8-14(7-5-6-10-17)16(11-15)13(3)4/h8-9,11-13H,6,10H2,1-4H3
InChIKeyBKBHPDPIAGQGHF-UHFFFAOYSA-N
MW248.80 g/mol
LogP4.91
Rot. Bonds3

About 1-(4-chlorobut-1-ynyl)-2,4-di(propan-2-yl)benzene

1-(4-chlorobut-1-ynyl)-2,4-di(propan-2-yl)benzene (PubChem CID 60800049) has the molecular formula C16H21Cl and a molecular weight of 248.80 g/mol. Its IUPAC name is 1-(4-chlorobut-1-ynyl)-2,4-di(propan-2-yl)benzene.

Molecular Properties

Compound Name1-(4-chlorobut-1-ynyl)-2,4-di(propan-2-yl)benzene
PubChem CID60800049
Molecular FormulaC16H21Cl
Molecular Weight248.80 g/mol
Exact Mass248.13
IUPAC Name1-(4-chlorobut-1-ynyl)-2,4-di(propan-2-yl)benzene
SMILESCC(C)c1ccc(C#CCCCl)c(C(C)C)c1
InChIInChI=1S/C16H21Cl/c1-12(2)15-9-8-14(7-5-6-10-17)16(11-15)13(3)4/h8-9,11-13H,6,10H2,1-4H3
InChIKeyBKBHPDPIAGQGHF-UHFFFAOYSA-N
XLogP4.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.80
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorobut-1-ynyl)-2,4-dimethylbenzene
CID 60799689
2-(4-bromobut-1-ynyl)-1,3,5-tri(propan-2-yl)benzene
CID 170467088
(1R)-2-chloro-1-[2,4-di(propan-2-yl)phenyl]ethanol
CID 25324257
2-(chloromethyl)-1,3,5-tri(propan-2-yl)benzene;ethane
CID 143865267
4-butan-2-yloxy-1-(4-chlorobut-1-ynyl)-2-fluorobenzene
CID 65202440
1-(4-bromobut-1-ynyl)-2-propan-2-ylbenzene
CID 170465903
3-amino-4-(4-chlorobut-1-ynyl)phenol
CID 170467549
2,4-di(propan-2-yl)phenol
CID 18048
methane;tris(1-methyl-2,4-di(propan-2-yl)benzene)
CID 159581876
2-chloro-4-propan-2-ylbenzonitrile
CID 59856292
4-(4-chlorobut-1-ynyl)-3-fluorobenzaldehyde
CID 170467657
dichloro-[2-[8-[2-[dichloro-[2,4,6-tri(propan-2-yl)phenyl]silyl]ethynyl]naphthalen-1-yl]ethynyl]-[2,4,6-tri(propan-2-yl)phenyl]silane
CID 102592233

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobut-1-ynyl)-2,4-di(propan-2-yl)benzene?
The IUPAC name of 1-(4-chlorobut-1-ynyl)-2,4-di(propan-2-yl)benzene (CID 60800049) is 1-(4-chlorobut-1-ynyl)-2,4-di(propan-2-yl)benzene.
What is the SMILES notation for 1-(4-chlorobut-1-ynyl)-2,4-di(propan-2-yl)benzene?
The canonical SMILES for 1-(4-chlorobut-1-ynyl)-2,4-di(propan-2-yl)benzene is CC(C)c1ccc(C#CCCCl)c(C(C)C)c1.
What is the InChIKey of 1-(4-chlorobut-1-ynyl)-2,4-di(propan-2-yl)benzene?
The InChIKey is BKBHPDPIAGQGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl/c1-12(2)15-9-8-14(7-5-6-10-17)16(11-15)13(3)4/h8-9,11-13H,6,10H2,1-4H3.
What are the key properties of 1-(4-chlorobut-1-ynyl)-2,4-di(propan-2-yl)benzene?
1-(4-chlorobut-1-ynyl)-2,4-di(propan-2-yl)benzene has a molecular weight of 248.80 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobut-1-ynyl)-2,4-di(propan-2-yl)benzene is sourced from PubChem (CID 60800049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).