4-chloro-1-ethoxy-2-hept-4-yn-2-yl-3,5-dimethylbenzene

C17H23ClO — CID 83937909

IUPAC4-chloro-1-ethoxy-2-hept-4-yn-2-yl-3,5-dimethylbenzene
SMILESCCC#CCC(C)c1c(OCC)cc(C)c(Cl)c1C
InChIInChI=1S/C17H23ClO/c1-6-8-9-10-12(3)16-14(5)17(18)13(4)11-15(16)19-7-2/h11-12H,6-7,10H2,1-5H3
InChIKeyHWQRWDYVUAJOIZ-UHFFFAOYSA-N
MW278.82 g/mol
LogP5.26
Rot. Bonds4

About 4-chloro-1-ethoxy-2-hept-4-yn-2-yl-3,5-dimethylbenzene

4-chloro-1-ethoxy-2-hept-4-yn-2-yl-3,5-dimethylbenzene (PubChem CID 83937909) has the molecular formula C17H23ClO and a molecular weight of 278.82 g/mol. Its IUPAC name is 4-chloro-1-ethoxy-2-hept-4-yn-2-yl-3,5-dimethylbenzene.

Molecular Properties

Compound Name4-chloro-1-ethoxy-2-hept-4-yn-2-yl-3,5-dimethylbenzene
PubChem CID83937909
Molecular FormulaC17H23ClO
Molecular Weight278.82 g/mol
Exact Mass278.14
IUPAC Name4-chloro-1-ethoxy-2-hept-4-yn-2-yl-3,5-dimethylbenzene
SMILESCCC#CCC(C)c1c(OCC)cc(C)c(Cl)c1C
InChIInChI=1S/C17H23ClO/c1-6-8-9-10-12(3)16-14(5)17(18)13(4)11-15(16)19-7-2/h11-12H,6-7,10H2,1-5H3
InChIKeyHWQRWDYVUAJOIZ-UHFFFAOYSA-N
XLogP5.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
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

1-chloro-4-ethoxy-5-hept-4-yn-2-yl-2-methylbenzene
CID 83937656
1-ethoxy-4-hept-4-yn-2-yl-2-propan-2-ylbenzene
CID 83935264
3-(3-chloro-6-ethoxy-2,4-dimethylphenyl)pentyl thiocyanate
CID 112719172
3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)butyl thiocyanate
CID 112719181
3-chloro-6-ethoxy-2,4-dimethylaniline
CID 82053344
3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)butanoic acid
CID 83958660
5-(3-chloro-6-ethoxy-2,4-dimethylphenyl)pentan-2-amine
CID 83937893
2-amino-1-(3-chloro-6-ethoxy-2,4-dimethylphenyl)-4-(dimethylamino)butan-1-ol
CID 83937865
2-chloro-4-hex-5-yn-3-yl-1,3-dimethyl-5-propoxybenzene
CID 83938031
5-(3-chloro-6-ethoxy-2,4-dimethylphenyl)pentane-2,3-diol
CID 83937949
2,4-dichloro-1,5-diethoxy-3-methylbenzene
CID 90436867
1-ethoxy-2-hept-4-yn-2-yl-4-(trifluoromethyl)benzene
CID 83921221

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-ethoxy-2-hept-4-yn-2-yl-3,5-dimethylbenzene?
The IUPAC name of 4-chloro-1-ethoxy-2-hept-4-yn-2-yl-3,5-dimethylbenzene (CID 83937909) is 4-chloro-1-ethoxy-2-hept-4-yn-2-yl-3,5-dimethylbenzene.
What is the SMILES notation for 4-chloro-1-ethoxy-2-hept-4-yn-2-yl-3,5-dimethylbenzene?
The canonical SMILES for 4-chloro-1-ethoxy-2-hept-4-yn-2-yl-3,5-dimethylbenzene is CCC#CCC(C)c1c(OCC)cc(C)c(Cl)c1C.
What is the InChIKey of 4-chloro-1-ethoxy-2-hept-4-yn-2-yl-3,5-dimethylbenzene?
The InChIKey is HWQRWDYVUAJOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClO/c1-6-8-9-10-12(3)16-14(5)17(18)13(4)11-15(16)19-7-2/h11-12H,6-7,10H2,1-5H3.
What are the key properties of 4-chloro-1-ethoxy-2-hept-4-yn-2-yl-3,5-dimethylbenzene?
4-chloro-1-ethoxy-2-hept-4-yn-2-yl-3,5-dimethylbenzene has a molecular weight of 278.82 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-ethoxy-2-hept-4-yn-2-yl-3,5-dimethylbenzene is sourced from PubChem (CID 83937909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).