1,4-diethoxy-2-(3-methylhept-4-yn-2-yl)benzene

C18H26O2 — CID 83942853

IUPAC1,4-diethoxy-2-(3-methylhept-4-yn-2-yl)benzene
SMILESCCC#CC(C)C(C)c1cc(OCC)ccc1OCC
InChIInChI=1S/C18H26O2/c1-6-9-10-14(4)15(5)17-13-16(19-7-2)11-12-18(17)20-8-3/h11-15H,6-8H2,1-5H3
InChIKeyUDJYGIRXYRAQBI-UHFFFAOYSA-N
MW274.40 g/mol
LogP4.64
Rot. Bonds6

About 1,4-diethoxy-2-(3-methylhept-4-yn-2-yl)benzene

1,4-diethoxy-2-(3-methylhept-4-yn-2-yl)benzene (PubChem CID 83942853) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is 1,4-diethoxy-2-(3-methylhept-4-yn-2-yl)benzene.

Molecular Properties

Compound Name1,4-diethoxy-2-(3-methylhept-4-yn-2-yl)benzene
PubChem CID83942853
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name1,4-diethoxy-2-(3-methylhept-4-yn-2-yl)benzene
SMILESCCC#CC(C)C(C)c1cc(OCC)ccc1OCC
InChIInChI=1S/C18H26O2/c1-6-9-10-14(4)15(5)17-13-16(19-7-2)11-12-18(17)20-8-3/h11-15H,6-8H2,1-5H3
InChIKeyUDJYGIRXYRAQBI-UHFFFAOYSA-N
XLogP4.64
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-ethoxy-2,3-dimethyl-4-(3-methylhept-4-yn-2-yl)benzene
CID 83939871
1,4-diethoxy-2-propan-2-ylbenzene
CID 129196403
2-(4-chlorobutan-2-yl)-1,4-diethoxybenzene
CID 83942775
3-(2,5-diethoxyphenyl)butane-1-thiol
CID 83942774
4-(2,5-diethoxyphenyl)pentanenitrile
CID 83942836
2-(aminomethyl)-5-(2,5-diethoxyphenyl)-4-methylhexanoic acid
CID 69268164
(1R)-2-amino-1-(2,5-diethoxyphenyl)ethanol
CID 54307372
(1S)-1-(2,5-diethoxyphenyl)ethane-1,2-diamine
CID 66517495
1-(2,5-diethoxyphenyl)ethane-1,2-diamine
CID 77131156
2,4-dimethyl-1-(3-methylhept-4-yn-2-yl)benzene
CID 83928049
4-(2,5-diethoxyphenyl)pentan-1-amine
CID 83942835
1-ethoxy-4-hept-4-yn-2-yl-2-propan-2-ylbenzene
CID 83935264

Frequently Asked Questions

What is the IUPAC name of 1,4-diethoxy-2-(3-methylhept-4-yn-2-yl)benzene?
The IUPAC name of 1,4-diethoxy-2-(3-methylhept-4-yn-2-yl)benzene (CID 83942853) is 1,4-diethoxy-2-(3-methylhept-4-yn-2-yl)benzene.
What is the SMILES notation for 1,4-diethoxy-2-(3-methylhept-4-yn-2-yl)benzene?
The canonical SMILES for 1,4-diethoxy-2-(3-methylhept-4-yn-2-yl)benzene is CCC#CC(C)C(C)c1cc(OCC)ccc1OCC.
What is the InChIKey of 1,4-diethoxy-2-(3-methylhept-4-yn-2-yl)benzene?
The InChIKey is UDJYGIRXYRAQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O2/c1-6-9-10-14(4)15(5)17-13-16(19-7-2)11-12-18(17)20-8-3/h11-15H,6-8H2,1-5H3.
What are the key properties of 1,4-diethoxy-2-(3-methylhept-4-yn-2-yl)benzene?
1,4-diethoxy-2-(3-methylhept-4-yn-2-yl)benzene has a molecular weight of 274.40 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diethoxy-2-(3-methylhept-4-yn-2-yl)benzene is sourced from PubChem (CID 83942853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).