1-(3-chloroprop-1-ynyl)-3-(cyclobutylmethoxy)benzene

C14H15ClO — CID 65458621

IUPAC1-(3-chloroprop-1-ynyl)-3-(cyclobutylmethoxy)benzene
SMILESClCC#Cc1cccc(OCC2CCC2)c1
InChIInChI=1S/C14H15ClO/c15-9-3-7-12-4-2-8-14(10-12)16-11-13-5-1-6-13/h2,4,8,10,13H,1,5-6,9,11H2
InChIKeyVLGSSXOMPXCCSU-UHFFFAOYSA-N
MW234.73 g/mol
LogP3.46
Rot. Bonds3

About 1-(3-chloroprop-1-ynyl)-3-(cyclobutylmethoxy)benzene

1-(3-chloroprop-1-ynyl)-3-(cyclobutylmethoxy)benzene (PubChem CID 65458621) has the molecular formula C14H15ClO and a molecular weight of 234.73 g/mol. Its IUPAC name is 1-(3-chloroprop-1-ynyl)-3-(cyclobutylmethoxy)benzene.

Molecular Properties

Compound Name1-(3-chloroprop-1-ynyl)-3-(cyclobutylmethoxy)benzene
PubChem CID65458621
Molecular FormulaC14H15ClO
Molecular Weight234.73 g/mol
Exact Mass234.08
IUPAC Name1-(3-chloroprop-1-ynyl)-3-(cyclobutylmethoxy)benzene
SMILESClCC#Cc1cccc(OCC2CCC2)c1
InChIInChI=1S/C14H15ClO/c15-9-3-7-12-4-2-8-14(10-12)16-11-13-5-1-6-13/h2,4,8,10,13H,1,5-6,9,11H2
InChIKeyVLGSSXOMPXCCSU-UHFFFAOYSA-N
XLogP3.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.73
LogP ≤ 53.46
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

1-(3-chloroprop-1-ynyl)-3-(cyclobutylmethoxy)-5-fluorobenzene
CID 81326207
3-[3-[2-(cyclohexylmethoxy)ethoxy]phenyl]prop-2-yn-1-ol
CID 62383394
1-(3-chloroprop-1-ynyl)-3-(2-fluoroethoxy)benzene
CID 80695454
4-(3-chloroprop-1-ynyl)-1-(cyclopentylmethoxy)-2-methylbenzene
CID 63419429
1-(3-chloroprop-1-ynyl)-3-(3-fluoropropoxy)benzene
CID 81113534
1-(3-chloroprop-1-ynyl)-3-(2-methylpropoxy)benzene
CID 60799909
3-[6-(cyclobutylmethoxy)naphthalen-2-yl]prop-2-yn-1-ol
CID 65458406
1-(2-butoxyethoxy)-3-(3-chloroprop-1-ynyl)benzene
CID 54956194
1-(4-chlorobut-1-ynyl)-3-(cyclobutylmethoxy)-5-fluorobenzene
CID 81326215
3-(cyclobutylmethoxy)benzaldehyde
CID 58027526
1-(3-chloroprop-1-ynyl)-3-(4-phenylbutoxy)benzene
CID 114334344
3-[2-(cyclohexylmethoxy)ethoxy]benzonitrile
CID 62381700

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloroprop-1-ynyl)-3-(cyclobutylmethoxy)benzene?
The IUPAC name of 1-(3-chloroprop-1-ynyl)-3-(cyclobutylmethoxy)benzene (CID 65458621) is 1-(3-chloroprop-1-ynyl)-3-(cyclobutylmethoxy)benzene.
What is the SMILES notation for 1-(3-chloroprop-1-ynyl)-3-(cyclobutylmethoxy)benzene?
The canonical SMILES for 1-(3-chloroprop-1-ynyl)-3-(cyclobutylmethoxy)benzene is ClCC#Cc1cccc(OCC2CCC2)c1.
What is the InChIKey of 1-(3-chloroprop-1-ynyl)-3-(cyclobutylmethoxy)benzene?
The InChIKey is VLGSSXOMPXCCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClO/c15-9-3-7-12-4-2-8-14(10-12)16-11-13-5-1-6-13/h2,4,8,10,13H,1,5-6,9,11H2.
What are the key properties of 1-(3-chloroprop-1-ynyl)-3-(cyclobutylmethoxy)benzene?
1-(3-chloroprop-1-ynyl)-3-(cyclobutylmethoxy)benzene has a molecular weight of 234.73 g/mol, XLogP of 3.46, 3 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)-3-(cyclobutylmethoxy)benzene is sourced from PubChem (CID 65458621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).