1-(3-chloroprop-1-ynyl)-2-methyl-4-octoxybenzene

C18H25ClO — CID 83134397

IUPAC1-(3-chloroprop-1-ynyl)-2-methyl-4-octoxybenzene
SMILESCCCCCCCCOc1ccc(C#CCCl)c(C)c1
InChIInChI=1S/C18H25ClO/c1-3-4-5-6-7-8-14-20-18-12-11-17(10-9-13-19)16(2)15-18/h11-12,15H,3-8,13-14H2,1-2H3
InChIKeyCOGXCHNUPUWCBN-UHFFFAOYSA-N
MW292.85 g/mol
LogP5.32
Rot. Bonds8

About 1-(3-chloroprop-1-ynyl)-2-methyl-4-octoxybenzene

1-(3-chloroprop-1-ynyl)-2-methyl-4-octoxybenzene (PubChem CID 83134397) has the molecular formula C18H25ClO and a molecular weight of 292.85 g/mol. Its IUPAC name is 1-(3-chloroprop-1-ynyl)-2-methyl-4-octoxybenzene.

Molecular Properties

Compound Name1-(3-chloroprop-1-ynyl)-2-methyl-4-octoxybenzene
PubChem CID83134397
Molecular FormulaC18H25ClO
Molecular Weight292.85 g/mol
Exact Mass292.16
IUPAC Name1-(3-chloroprop-1-ynyl)-2-methyl-4-octoxybenzene
SMILESCCCCCCCCOc1ccc(C#CCCl)c(C)c1
InChIInChI=1S/C18H25ClO/c1-3-4-5-6-7-8-14-20-18-12-11-17(10-9-13-19)16(2)15-18/h11-12,15H,3-8,13-14H2,1-2H3
InChIKeyCOGXCHNUPUWCBN-UHFFFAOYSA-N
XLogP5.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.85
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloroprop-1-ynyl)-4-heptoxy-2-methylbenzene
CID 83135338
3-(4-heptoxy-2-methylphenyl)prop-2-yn-1-amine
CID 83134647
3-(4-hexoxy-2-methylphenyl)prop-2-yn-1-ol
CID 83135099
1-(3-chloroprop-1-ynyl)-4-(3-ethoxypropoxy)-2-methylbenzene
CID 83134400
4-(4-hexoxy-2-methylphenyl)but-3-yn-1-ol
CID 83135333
1-(3-chloroprop-1-ynyl)-4-[2-(3-methoxypropoxy)ethoxy]-2-methylbenzene
CID 103181825
1-(3-chloroprop-1-ynyl)-4-(3-methoxy-3-methylbutoxy)-2-methylbenzene
CID 103036208
2-(3-chloroprop-1-ynyl)-6-pentoxynaphthalene
CID 63419004
2-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]-6-methylpyridine
CID 83135260
2-chloro-4-decoxybenzonitrile
CID 102724082
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

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloroprop-1-ynyl)-2-methyl-4-octoxybenzene?
The IUPAC name of 1-(3-chloroprop-1-ynyl)-2-methyl-4-octoxybenzene (CID 83134397) is 1-(3-chloroprop-1-ynyl)-2-methyl-4-octoxybenzene.
What is the SMILES notation for 1-(3-chloroprop-1-ynyl)-2-methyl-4-octoxybenzene?
The canonical SMILES for 1-(3-chloroprop-1-ynyl)-2-methyl-4-octoxybenzene is CCCCCCCCOc1ccc(C#CCCl)c(C)c1.
What is the InChIKey of 1-(3-chloroprop-1-ynyl)-2-methyl-4-octoxybenzene?
The InChIKey is COGXCHNUPUWCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClO/c1-3-4-5-6-7-8-14-20-18-12-11-17(10-9-13-19)16(2)15-18/h11-12,15H,3-8,13-14H2,1-2H3.
What are the key properties of 1-(3-chloroprop-1-ynyl)-2-methyl-4-octoxybenzene?
1-(3-chloroprop-1-ynyl)-2-methyl-4-octoxybenzene has a molecular weight of 292.85 g/mol, XLogP of 5.32, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloroprop-1-ynyl)-2-methyl-4-octoxybenzene is sourced from PubChem (CID 83134397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).