1-chloro-2-methyl-5-(3-methylhex-4-yn-2-yl)-4-propoxybenzene

C17H23ClO — CID 83937789

IUPAC1-chloro-2-methyl-5-(3-methylhex-4-yn-2-yl)-4-propoxybenzene
SMILESCC#CC(C)C(C)c1cc(Cl)c(C)cc1OCCC
InChIInChI=1S/C17H23ClO/c1-6-8-12(3)14(5)15-11-16(18)13(4)10-17(15)19-9-7-2/h10-12,14H,7,9H2,1-5H3
InChIKeyLFKWUQOSNRYTBY-UHFFFAOYSA-N
MW278.82 g/mol
LogP5.20
Rot. Bonds5

About 1-chloro-2-methyl-5-(3-methylhex-4-yn-2-yl)-4-propoxybenzene

1-chloro-2-methyl-5-(3-methylhex-4-yn-2-yl)-4-propoxybenzene (PubChem CID 83937789) has the molecular formula C17H23ClO and a molecular weight of 278.82 g/mol. Its IUPAC name is 1-chloro-2-methyl-5-(3-methylhex-4-yn-2-yl)-4-propoxybenzene.

Molecular Properties

Compound Name1-chloro-2-methyl-5-(3-methylhex-4-yn-2-yl)-4-propoxybenzene
PubChem CID83937789
Molecular FormulaC17H23ClO
Molecular Weight278.82 g/mol
Exact Mass278.14
IUPAC Name1-chloro-2-methyl-5-(3-methylhex-4-yn-2-yl)-4-propoxybenzene
SMILESCC#CC(C)C(C)c1cc(Cl)c(C)cc1OCCC
InChIInChI=1S/C17H23ClO/c1-6-8-12(3)14(5)15-11-16(18)13(4)10-17(15)19-9-7-2/h10-12,14H,7,9H2,1-5H3
InChIKeyLFKWUQOSNRYTBY-UHFFFAOYSA-N
XLogP5.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.82
LogP ≤ 55.20
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

5-(5-chloro-4-methyl-2-propoxyphenyl)hexane-2,3-diol
CID 83937822
4-tert-butyl-2-(3-methylhex-4-yn-2-yl)-1-propoxybenzene
CID 83935637
6-(5-chloro-4-methyl-2-propoxyphenyl)heptan-3-amine
CID 83937721
5-(5-chloro-4-methyl-2-propoxyphenyl)heptan-2-amine
CID 83937769
N-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]propan-1-amine
CID 63517061
3-(5-chloro-4-methyl-2-propoxyphenyl)-3-(methylamino)propan-1-ol
CID 83937747
1-(3-bromopropoxy)-4-chloro-5-methyl-2-propan-2-ylbenzene
CID 154267384
2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-N-methylethanamine
CID 62584526
5-(5-chloro-4-methyl-2-propoxyphenyl)pentane-2,3-diol
CID 83937823
1-(5-chloro-2,4-dipropoxyphenyl)ethanol
CID 82268137
6-(5-chloro-4-methyl-2-propoxyphenyl)octan-3-one
CID 83937736
2-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]guanidine
CID 158736954

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-methyl-5-(3-methylhex-4-yn-2-yl)-4-propoxybenzene?
The IUPAC name of 1-chloro-2-methyl-5-(3-methylhex-4-yn-2-yl)-4-propoxybenzene (CID 83937789) is 1-chloro-2-methyl-5-(3-methylhex-4-yn-2-yl)-4-propoxybenzene.
What is the SMILES notation for 1-chloro-2-methyl-5-(3-methylhex-4-yn-2-yl)-4-propoxybenzene?
The canonical SMILES for 1-chloro-2-methyl-5-(3-methylhex-4-yn-2-yl)-4-propoxybenzene is CC#CC(C)C(C)c1cc(Cl)c(C)cc1OCCC.
What is the InChIKey of 1-chloro-2-methyl-5-(3-methylhex-4-yn-2-yl)-4-propoxybenzene?
The InChIKey is LFKWUQOSNRYTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClO/c1-6-8-12(3)14(5)15-11-16(18)13(4)10-17(15)19-9-7-2/h10-12,14H,7,9H2,1-5H3.
What are the key properties of 1-chloro-2-methyl-5-(3-methylhex-4-yn-2-yl)-4-propoxybenzene?
1-chloro-2-methyl-5-(3-methylhex-4-yn-2-yl)-4-propoxybenzene has a molecular weight of 278.82 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-methyl-5-(3-methylhex-4-yn-2-yl)-4-propoxybenzene is sourced from PubChem (CID 83937789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).