1-chloro-4-ethoxy-5-hept-4-yn-2-yl-2-methylbenzene

C16H21ClO — CID 83937656

IUPAC1-chloro-4-ethoxy-5-hept-4-yn-2-yl-2-methylbenzene
SMILESCCC#CCC(C)c1cc(Cl)c(C)cc1OCC
InChIInChI=1S/C16H21ClO/c1-5-7-8-9-12(3)14-11-15(17)13(4)10-16(14)18-6-2/h10-12H,5-6,9H2,1-4H3
InChIKeyXCLNCUVUKOBRGY-UHFFFAOYSA-N
MW264.80 g/mol
LogP4.95
Rot. Bonds4

About 1-chloro-4-ethoxy-5-hept-4-yn-2-yl-2-methylbenzene

1-chloro-4-ethoxy-5-hept-4-yn-2-yl-2-methylbenzene (PubChem CID 83937656) has the molecular formula C16H21ClO and a molecular weight of 264.80 g/mol. Its IUPAC name is 1-chloro-4-ethoxy-5-hept-4-yn-2-yl-2-methylbenzene.

Molecular Properties

Compound Name1-chloro-4-ethoxy-5-hept-4-yn-2-yl-2-methylbenzene
PubChem CID83937656
Molecular FormulaC16H21ClO
Molecular Weight264.80 g/mol
Exact Mass264.13
IUPAC Name1-chloro-4-ethoxy-5-hept-4-yn-2-yl-2-methylbenzene
SMILESCCC#CCC(C)c1cc(Cl)c(C)cc1OCC
InChIInChI=1S/C16H21ClO/c1-5-7-8-9-12(3)14-11-15(17)13(4)10-16(14)18-6-2/h10-12H,5-6,9H2,1-4H3
InChIKeyXCLNCUVUKOBRGY-UHFFFAOYSA-N
XLogP4.95
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.80
LogP ≤ 54.95
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

4-chloro-1-ethoxy-2-hept-4-yn-2-yl-3,5-dimethylbenzene
CID 83937909
1-chloro-5-hex-4-yn-2-yl-4-methoxy-2-methylbenzene
CID 83937512
2-[2-(5-chloro-2-ethoxy-4-methylphenyl)propyl]propane-1,3-diamine
CID 83937594
1-ethoxy-4-hept-4-yn-2-yl-2-propan-2-ylbenzene
CID 83935264
1-ethoxy-2-hept-4-yn-2-yl-4-(trifluoromethyl)benzene
CID 83921221
1,4-dichloro-2-ethoxy-5-methylbenzene
CID 18335146
5-(5-chloro-4-methyl-2-propoxyphenyl)hexane-2,3-diol
CID 83937822
5-(5-chloro-2-ethoxy-4-methylphenyl)heptane-2,3-diol
CID 83937694
3-amino-3-(5-chloro-2-ethoxy-4-methylphenyl)propanoic acid
CID 4021596
6-(5-chloro-4-methyl-2-propoxyphenyl)heptan-3-amine
CID 83937721
1-(3-bromopropoxy)-4-chloro-5-methyl-2-propan-2-ylbenzene
CID 154267384
1-chloro-2-methyl-5-(3-methylhex-4-yn-2-yl)-4-propoxybenzene
CID 83937789

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-ethoxy-5-hept-4-yn-2-yl-2-methylbenzene?
The IUPAC name of 1-chloro-4-ethoxy-5-hept-4-yn-2-yl-2-methylbenzene (CID 83937656) is 1-chloro-4-ethoxy-5-hept-4-yn-2-yl-2-methylbenzene.
What is the SMILES notation for 1-chloro-4-ethoxy-5-hept-4-yn-2-yl-2-methylbenzene?
The canonical SMILES for 1-chloro-4-ethoxy-5-hept-4-yn-2-yl-2-methylbenzene is CCC#CCC(C)c1cc(Cl)c(C)cc1OCC.
What is the InChIKey of 1-chloro-4-ethoxy-5-hept-4-yn-2-yl-2-methylbenzene?
The InChIKey is XCLNCUVUKOBRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClO/c1-5-7-8-9-12(3)14-11-15(17)13(4)10-16(14)18-6-2/h10-12H,5-6,9H2,1-4H3.
What are the key properties of 1-chloro-4-ethoxy-5-hept-4-yn-2-yl-2-methylbenzene?
1-chloro-4-ethoxy-5-hept-4-yn-2-yl-2-methylbenzene has a molecular weight of 264.80 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-ethoxy-5-hept-4-yn-2-yl-2-methylbenzene is sourced from PubChem (CID 83937656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).