1-(3-chloroprop-1-ynyl)-4-heptoxy-2-methylbenzene

C17H23ClO — CID 83135338

IUPAC1-(3-chloroprop-1-ynyl)-4-heptoxy-2-methylbenzene
SMILESCCCCCCCOc1ccc(C#CCCl)c(C)c1
InChIInChI=1S/C17H23ClO/c1-3-4-5-6-7-13-19-17-11-10-16(9-8-12-18)15(2)14-17/h10-11,14H,3-7,12-13H2,1-2H3
InChIKeyLLQCMAXPSXGPKV-UHFFFAOYSA-N
MW278.82 g/mol
LogP4.93
Rot. Bonds7

About 1-(3-chloroprop-1-ynyl)-4-heptoxy-2-methylbenzene

1-(3-chloroprop-1-ynyl)-4-heptoxy-2-methylbenzene (PubChem CID 83135338) has the molecular formula C17H23ClO and a molecular weight of 278.82 g/mol. Its IUPAC name is 1-(3-chloroprop-1-ynyl)-4-heptoxy-2-methylbenzene.

Molecular Properties

Compound Name1-(3-chloroprop-1-ynyl)-4-heptoxy-2-methylbenzene
PubChem CID83135338
Molecular FormulaC17H23ClO
Molecular Weight278.82 g/mol
Exact Mass278.14
IUPAC Name1-(3-chloroprop-1-ynyl)-4-heptoxy-2-methylbenzene
SMILESCCCCCCCOc1ccc(C#CCCl)c(C)c1
InChIInChI=1S/C17H23ClO/c1-3-4-5-6-7-13-19-17-11-10-16(9-8-12-18)15(2)14-17/h10-11,14H,3-7,12-13H2,1-2H3
InChIKeyLLQCMAXPSXGPKV-UHFFFAOYSA-N
XLogP4.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.82
LogP ≤ 54.93
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)-2-methyl-4-octoxybenzene
CID 83134397
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)-4-heptoxy-2-methylbenzene?
The IUPAC name of 1-(3-chloroprop-1-ynyl)-4-heptoxy-2-methylbenzene (CID 83135338) is 1-(3-chloroprop-1-ynyl)-4-heptoxy-2-methylbenzene.
What is the SMILES notation for 1-(3-chloroprop-1-ynyl)-4-heptoxy-2-methylbenzene?
The canonical SMILES for 1-(3-chloroprop-1-ynyl)-4-heptoxy-2-methylbenzene is CCCCCCCOc1ccc(C#CCCl)c(C)c1.
What is the InChIKey of 1-(3-chloroprop-1-ynyl)-4-heptoxy-2-methylbenzene?
The InChIKey is LLQCMAXPSXGPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClO/c1-3-4-5-6-7-13-19-17-11-10-16(9-8-12-18)15(2)14-17/h10-11,14H,3-7,12-13H2,1-2H3.
What are the key properties of 1-(3-chloroprop-1-ynyl)-4-heptoxy-2-methylbenzene?
1-(3-chloroprop-1-ynyl)-4-heptoxy-2-methylbenzene has a molecular weight of 278.82 g/mol, XLogP of 4.93, 7 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)-4-heptoxy-2-methylbenzene is sourced from PubChem (CID 83135338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).