2-chloro-4-hex-5-yn-3-yl-1,3-dimethyl-5-propoxybenzene

C17H23ClO — CID 83938031

IUPAC2-chloro-4-hex-5-yn-3-yl-1,3-dimethyl-5-propoxybenzene
SMILESC#CCC(CC)c1c(OCCC)cc(C)c(Cl)c1C
InChIInChI=1S/C17H23ClO/c1-6-9-14(8-3)16-13(5)17(18)12(4)11-15(16)19-10-7-2/h1,11,14H,7-10H2,2-5H3
InChIKeySOKLDCSRJQNIOE-UHFFFAOYSA-N
MW278.82 g/mol
LogP5.26
Rot. Bonds6

About 2-chloro-4-hex-5-yn-3-yl-1,3-dimethyl-5-propoxybenzene

2-chloro-4-hex-5-yn-3-yl-1,3-dimethyl-5-propoxybenzene (PubChem CID 83938031) has the molecular formula C17H23ClO and a molecular weight of 278.82 g/mol. Its IUPAC name is 2-chloro-4-hex-5-yn-3-yl-1,3-dimethyl-5-propoxybenzene.

Molecular Properties

Compound Name2-chloro-4-hex-5-yn-3-yl-1,3-dimethyl-5-propoxybenzene
PubChem CID83938031
Molecular FormulaC17H23ClO
Molecular Weight278.82 g/mol
Exact Mass278.14
IUPAC Name2-chloro-4-hex-5-yn-3-yl-1,3-dimethyl-5-propoxybenzene
SMILESC#CCC(CC)c1c(OCCC)cc(C)c(Cl)c1C
InChIInChI=1S/C17H23ClO/c1-6-9-14(8-3)16-13(5)17(18)12(4)11-15(16)19-10-7-2/h1,11,14H,7-10H2,2-5H3
InChIKeySOKLDCSRJQNIOE-UHFFFAOYSA-N
XLogP5.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.82
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)pentanoic acid
CID 83958661
3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)butyl thiocyanate
CID 112719181
3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)butanoic acid
CID 83958660
3-chloro-2,4-dimethyl-6-propoxyaniline
CID 82053375
3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)-2-methylbutanethioamide
CID 83938004
1-(3-chloro-2,4-dimethyl-6-propoxyphenyl)butan-2-amine
CID 170890034
3-(3-chloro-6-ethoxy-2,4-dimethylphenyl)pentyl thiocyanate
CID 112719172
4-hex-5-yn-3-yl-2-methoxy-1-propoxybenzene
CID 83938505
2-(3-chloro-2,4-dimethyl-6-propoxyphenyl)ethanamine
CID 82053378
1-ethoxy-4-hex-5-yn-3-yl-2,5-dimethylbenzene
CID 83940871
4-hex-5-yn-3-yl-3,5-dimethylphenol
CID 83923484
4-chloro-2-[(Z)-hept-5-en-3-yl]-1-methoxy-3,5-dimethylbenzene
CID 83938156

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-hex-5-yn-3-yl-1,3-dimethyl-5-propoxybenzene?
The IUPAC name of 2-chloro-4-hex-5-yn-3-yl-1,3-dimethyl-5-propoxybenzene (CID 83938031) is 2-chloro-4-hex-5-yn-3-yl-1,3-dimethyl-5-propoxybenzene.
What is the SMILES notation for 2-chloro-4-hex-5-yn-3-yl-1,3-dimethyl-5-propoxybenzene?
The canonical SMILES for 2-chloro-4-hex-5-yn-3-yl-1,3-dimethyl-5-propoxybenzene is C#CCC(CC)c1c(OCCC)cc(C)c(Cl)c1C.
What is the InChIKey of 2-chloro-4-hex-5-yn-3-yl-1,3-dimethyl-5-propoxybenzene?
The InChIKey is SOKLDCSRJQNIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClO/c1-6-9-14(8-3)16-13(5)17(18)12(4)11-15(16)19-10-7-2/h1,11,14H,7-10H2,2-5H3.
What are the key properties of 2-chloro-4-hex-5-yn-3-yl-1,3-dimethyl-5-propoxybenzene?
2-chloro-4-hex-5-yn-3-yl-1,3-dimethyl-5-propoxybenzene has a molecular weight of 278.82 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-hex-5-yn-3-yl-1,3-dimethyl-5-propoxybenzene is sourced from PubChem (CID 83938031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).