1-ethoxy-4-hept-4-yn-2-yl-2-propan-2-ylbenzene

C18H26O — CID 83935264

IUPAC1-ethoxy-4-hept-4-yn-2-yl-2-propan-2-ylbenzene
SMILESCCC#CCC(C)c1ccc(OCC)c(C(C)C)c1
InChIInChI=1S/C18H26O/c1-6-8-9-10-15(5)16-11-12-18(19-7-2)17(13-16)14(3)4/h11-15H,6-7,10H2,1-5H3
InChIKeyYTOVCFUSMHEVSX-UHFFFAOYSA-N
MW258.40 g/mol
LogP5.12
Rot. Bonds5

About 1-ethoxy-4-hept-4-yn-2-yl-2-propan-2-ylbenzene

1-ethoxy-4-hept-4-yn-2-yl-2-propan-2-ylbenzene (PubChem CID 83935264) has the molecular formula C18H26O and a molecular weight of 258.40 g/mol. Its IUPAC name is 1-ethoxy-4-hept-4-yn-2-yl-2-propan-2-ylbenzene.

Molecular Properties

Compound Name1-ethoxy-4-hept-4-yn-2-yl-2-propan-2-ylbenzene
PubChem CID83935264
Molecular FormulaC18H26O
Molecular Weight258.40 g/mol
Exact Mass258.20
IUPAC Name1-ethoxy-4-hept-4-yn-2-yl-2-propan-2-ylbenzene
SMILESCCC#CCC(C)c1ccc(OCC)c(C(C)C)c1
InChIInChI=1S/C18H26O/c1-6-8-9-10-15(5)16-11-12-18(19-7-2)17(13-16)14(3)4/h11-15H,6-7,10H2,1-5H3
InChIKeyYTOVCFUSMHEVSX-UHFFFAOYSA-N
XLogP5.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.40
LogP ≤ 55.12
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-ethoxy-2-hept-4-yn-2-yl-4-(trifluoromethyl)benzene
CID 83921221
6-(4-ethoxy-3-propan-2-ylphenyl)heptane-3,4-diol
CID 83935306
4-pent-4-yn-2-yl-2-propan-2-yl-1-propoxybenzene
CID 83935094
4-hept-4-yn-2-yl-2-methoxy-1-propoxybenzene
CID 83938504
1-ethoxy-4-hex-4-yn-2-yl-2-methoxybenzene
CID 83938363
2-bromo-1-ethoxy-4-hex-4-yn-2-ylbenzene
CID 83926220
1-chloro-4-ethoxy-5-hept-4-yn-2-yl-2-methylbenzene
CID 83937656
2-tert-butyl-1-ethoxy-4-hex-4-yn-2-ylbenzene
CID 83934352
1,4-diethoxy-2-propan-2-ylbenzene
CID 129196403
4-chloro-1-ethoxy-2-hept-4-yn-2-yl-3,5-dimethylbenzene
CID 83937909
3-(dimethylamino)-3-(4-ethoxy-3-propan-2-ylphenyl)propan-1-ol
CID 83935225
3-(dimethylamino)-3-(4-ethoxy-3-propan-2-ylphenyl)-2-methylpropan-1-ol
CID 83935223

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-4-hept-4-yn-2-yl-2-propan-2-ylbenzene?
The IUPAC name of 1-ethoxy-4-hept-4-yn-2-yl-2-propan-2-ylbenzene (CID 83935264) is 1-ethoxy-4-hept-4-yn-2-yl-2-propan-2-ylbenzene.
What is the SMILES notation for 1-ethoxy-4-hept-4-yn-2-yl-2-propan-2-ylbenzene?
The canonical SMILES for 1-ethoxy-4-hept-4-yn-2-yl-2-propan-2-ylbenzene is CCC#CCC(C)c1ccc(OCC)c(C(C)C)c1.
What is the InChIKey of 1-ethoxy-4-hept-4-yn-2-yl-2-propan-2-ylbenzene?
The InChIKey is YTOVCFUSMHEVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O/c1-6-8-9-10-15(5)16-11-12-18(19-7-2)17(13-16)14(3)4/h11-15H,6-7,10H2,1-5H3.
What are the key properties of 1-ethoxy-4-hept-4-yn-2-yl-2-propan-2-ylbenzene?
1-ethoxy-4-hept-4-yn-2-yl-2-propan-2-ylbenzene has a molecular weight of 258.40 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-4-hept-4-yn-2-yl-2-propan-2-ylbenzene is sourced from PubChem (CID 83935264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).