1-(3-chloroprop-1-ynyl)-4-(3-methoxy-3-methylbutoxy)-2-methylbenzene

C16H21ClO2 — CID 103036208

IUPAC1-(3-chloroprop-1-ynyl)-4-(3-methoxy-3-methylbutoxy)-2-methylbenzene
SMILESCOC(C)(C)CCOc1ccc(C#CCCl)c(C)c1
InChIInChI=1S/C16H21ClO2/c1-13-12-15(8-7-14(13)6-5-10-17)19-11-9-16(2,3)18-4/h7-8,12H,9-11H2,1-4H3
InChIKeyFABZIERLPYBDLE-UHFFFAOYSA-N
MW280.80 g/mol
LogP3.78
Rot. Bonds5

About 1-(3-chloroprop-1-ynyl)-4-(3-methoxy-3-methylbutoxy)-2-methylbenzene

1-(3-chloroprop-1-ynyl)-4-(3-methoxy-3-methylbutoxy)-2-methylbenzene (PubChem CID 103036208) has the molecular formula C16H21ClO2 and a molecular weight of 280.80 g/mol. Its IUPAC name is 1-(3-chloroprop-1-ynyl)-4-(3-methoxy-3-methylbutoxy)-2-methylbenzene.

Molecular Properties

Compound Name1-(3-chloroprop-1-ynyl)-4-(3-methoxy-3-methylbutoxy)-2-methylbenzene
PubChem CID103036208
Molecular FormulaC16H21ClO2
Molecular Weight280.80 g/mol
Exact Mass280.12
IUPAC Name1-(3-chloroprop-1-ynyl)-4-(3-methoxy-3-methylbutoxy)-2-methylbenzene
SMILESCOC(C)(C)CCOc1ccc(C#CCCl)c(C)c1
InChIInChI=1S/C16H21ClO2/c1-13-12-15(8-7-14(13)6-5-10-17)19-11-9-16(2,3)18-4/h7-8,12H,9-11H2,1-4H3
InChIKeyFABZIERLPYBDLE-UHFFFAOYSA-N
XLogP3.78
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.80
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

4-(3-methoxy-3-methylbutoxy)-2-methylbenzonitrile
CID 106665624
1-(3-chloroprop-1-ynyl)-4-heptoxy-2-methylbenzene
CID 83135338
1-(3-chloroprop-1-ynyl)-2-methyl-4-octoxybenzene
CID 83134397
1-(3-chloroprop-1-ynyl)-4-(3-ethoxypropoxy)-2-methylbenzene
CID 83134400
1-(3-chloroprop-1-ynyl)-4-[2-(3-methoxypropoxy)ethoxy]-2-methylbenzene
CID 103181825
1-bromo-4-(3-methoxy-3-methylbutoxy)-2-methylbenzene
CID 103033816
[4-(3-methoxy-3-methylbutoxy)-2-methylphenyl]boronic acid
CID 103034423
1,2-dichloro-4-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]benzene
CID 83137539
4-[2-[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]ethyl]-1-methylpyrazole
CID 103012916
1-(3-chloroprop-1-ynyl)-4-[(5-fluoro-2-methylphenyl)methoxy]-2-methylbenzene
CID 105374481
4-(3,3-dimethylbutoxy)-2-methylbenzonitrile
CID 81282280
1-chloro-4-(3-methoxy-3-methylbutoxy)benzene
CID 102974966

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloroprop-1-ynyl)-4-(3-methoxy-3-methylbutoxy)-2-methylbenzene?
The IUPAC name of 1-(3-chloroprop-1-ynyl)-4-(3-methoxy-3-methylbutoxy)-2-methylbenzene (CID 103036208) is 1-(3-chloroprop-1-ynyl)-4-(3-methoxy-3-methylbutoxy)-2-methylbenzene.
What is the SMILES notation for 1-(3-chloroprop-1-ynyl)-4-(3-methoxy-3-methylbutoxy)-2-methylbenzene?
The canonical SMILES for 1-(3-chloroprop-1-ynyl)-4-(3-methoxy-3-methylbutoxy)-2-methylbenzene is COC(C)(C)CCOc1ccc(C#CCCl)c(C)c1.
What is the InChIKey of 1-(3-chloroprop-1-ynyl)-4-(3-methoxy-3-methylbutoxy)-2-methylbenzene?
The InChIKey is FABZIERLPYBDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClO2/c1-13-12-15(8-7-14(13)6-5-10-17)19-11-9-16(2,3)18-4/h7-8,12H,9-11H2,1-4H3.
What are the key properties of 1-(3-chloroprop-1-ynyl)-4-(3-methoxy-3-methylbutoxy)-2-methylbenzene?
1-(3-chloroprop-1-ynyl)-4-(3-methoxy-3-methylbutoxy)-2-methylbenzene has a molecular weight of 280.80 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloroprop-1-ynyl)-4-(3-methoxy-3-methylbutoxy)-2-methylbenzene is sourced from PubChem (CID 103036208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).