1-(4-chlorobut-1-ynyl)-2-methyl-4-pentan-2-yloxybenzene

C16H21ClO — CID 114012779

IUPAC1-(4-chlorobut-1-ynyl)-2-methyl-4-pentan-2-yloxybenzene
SMILESCCCC(C)Oc1ccc(C#CCCCl)c(C)c1
InChIInChI=1S/C16H21ClO/c1-4-7-14(3)18-16-10-9-15(13(2)12-16)8-5-6-11-17/h9-10,12,14H,4,6-7,11H2,1-3H3
InChIKeyZZJJABGHBDAPLC-UHFFFAOYSA-N
MW264.80 g/mol
LogP4.54
Rot. Bonds5

About 1-(4-chlorobut-1-ynyl)-2-methyl-4-pentan-2-yloxybenzene

1-(4-chlorobut-1-ynyl)-2-methyl-4-pentan-2-yloxybenzene (PubChem CID 114012779) has the molecular formula C16H21ClO and a molecular weight of 264.80 g/mol. Its IUPAC name is 1-(4-chlorobut-1-ynyl)-2-methyl-4-pentan-2-yloxybenzene.

Molecular Properties

Compound Name1-(4-chlorobut-1-ynyl)-2-methyl-4-pentan-2-yloxybenzene
PubChem CID114012779
Molecular FormulaC16H21ClO
Molecular Weight264.80 g/mol
Exact Mass264.13
IUPAC Name1-(4-chlorobut-1-ynyl)-2-methyl-4-pentan-2-yloxybenzene
SMILESCCCC(C)Oc1ccc(C#CCCCl)c(C)c1
InChIInChI=1S/C16H21ClO/c1-4-7-14(3)18-16-10-9-15(13(2)12-16)8-5-6-11-17/h9-10,12,14H,4,6-7,11H2,1-3H3
InChIKeyZZJJABGHBDAPLC-UHFFFAOYSA-N
XLogP4.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.80
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

3-(2-methyl-4-pentan-2-yloxyphenyl)prop-2-yn-1-amine
CID 107885433
4-butan-2-yloxy-1-(4-chlorobut-1-ynyl)-2-fluorobenzene
CID 65202440
3-(4-butan-2-yloxy-2-methylphenyl)prop-2-yn-1-ol
CID 83134235
1-(4-chlorobut-1-ynyl)-4-(ethoxymethoxy)-2-methylbenzene
CID 83135043
1-(4-chlorobut-1-ynyl)-2-methyl-4-[2-(2-methylpropoxy)ethoxy]benzene
CID 106455495
3-(4-chlorobut-1-ynyl)-5-pentan-2-yloxypyridine
CID 107885395
1-(4-chlorobut-1-ynyl)-2,4-dimethylbenzene
CID 60799689
2-methyl-4-pentan-2-yloxyaniline
CID 102980398
1-(4-chlorobut-1-ynyl)-4-cyclopentyloxy-2-methylbenzene
CID 83134964
1-(4-chlorobut-1-ynyl)-4-(cyclohexylmethoxy)-2-methylbenzene
CID 83134803
1-ethenyl-2-methyl-4-pentan-2-yloxybenzene
CID 139784110
3-[4-(4-chlorobut-1-ynyl)-3-methylphenoxy]oxolane
CID 83134329

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobut-1-ynyl)-2-methyl-4-pentan-2-yloxybenzene?
The IUPAC name of 1-(4-chlorobut-1-ynyl)-2-methyl-4-pentan-2-yloxybenzene (CID 114012779) is 1-(4-chlorobut-1-ynyl)-2-methyl-4-pentan-2-yloxybenzene.
What is the SMILES notation for 1-(4-chlorobut-1-ynyl)-2-methyl-4-pentan-2-yloxybenzene?
The canonical SMILES for 1-(4-chlorobut-1-ynyl)-2-methyl-4-pentan-2-yloxybenzene is CCCC(C)Oc1ccc(C#CCCCl)c(C)c1.
What is the InChIKey of 1-(4-chlorobut-1-ynyl)-2-methyl-4-pentan-2-yloxybenzene?
The InChIKey is ZZJJABGHBDAPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClO/c1-4-7-14(3)18-16-10-9-15(13(2)12-16)8-5-6-11-17/h9-10,12,14H,4,6-7,11H2,1-3H3.
What are the key properties of 1-(4-chlorobut-1-ynyl)-2-methyl-4-pentan-2-yloxybenzene?
1-(4-chlorobut-1-ynyl)-2-methyl-4-pentan-2-yloxybenzene has a molecular weight of 264.80 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobut-1-ynyl)-2-methyl-4-pentan-2-yloxybenzene is sourced from PubChem (CID 114012779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).