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

C18H26O — CID 83939871

IUPAC1-ethoxy-2,3-dimethyl-4-(3-methylhept-4-yn-2-yl)benzene
SMILESCCC#CC(C)C(C)c1ccc(OCC)c(C)c1C
InChIInChI=1S/C18H26O/c1-7-9-10-13(3)14(4)17-11-12-18(19-8-2)16(6)15(17)5/h11-14H,7-8H2,1-6H3
InChIKeyJQDWIZGTROUGCN-UHFFFAOYSA-N
MW258.40 g/mol
LogP4.86
Rot. Bonds4

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

1-ethoxy-2,3-dimethyl-4-(3-methylhept-4-yn-2-yl)benzene (PubChem CID 83939871) has the molecular formula C18H26O and a molecular weight of 258.40 g/mol. Its IUPAC name is 1-ethoxy-2,3-dimethyl-4-(3-methylhept-4-yn-2-yl)benzene.

Molecular Properties

Compound Name1-ethoxy-2,3-dimethyl-4-(3-methylhept-4-yn-2-yl)benzene
PubChem CID83939871
Molecular FormulaC18H26O
Molecular Weight258.40 g/mol
Exact Mass258.20
IUPAC Name1-ethoxy-2,3-dimethyl-4-(3-methylhept-4-yn-2-yl)benzene
SMILESCCC#CC(C)C(C)c1ccc(OCC)c(C)c1C
InChIInChI=1S/C18H26O/c1-7-9-10-13(3)14(4)17-11-12-18(19-8-2)16(6)15(17)5/h11-14H,7-8H2,1-6H3
InChIKeyJQDWIZGTROUGCN-UHFFFAOYSA-N
XLogP4.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.40
LogP ≤ 54.86
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

1,4-diethoxy-2-(3-methylhept-4-yn-2-yl)benzene
CID 83942853
2,4-dimethyl-1-(3-methylhept-4-yn-2-yl)benzene
CID 83928049
2-bromo-1-methoxy-4-(3-methylhept-4-yn-2-yl)benzene
CID 83926128
1,2-difluoro-3-(3-methylhept-4-yn-2-yl)benzene
CID 83925516
1-ethoxy-4-hept-4-yn-2-yl-2-propan-2-ylbenzene
CID 83935264
1-ethoxy-2,3-dimethyl-4-[(Z)-oct-5-en-3-yl]benzene
CID 83939883
4-(4-ethoxy-2,3-dimethylphenyl)hexan-1-amine
CID 83939793
4-ethoxy-2,3-dimethylbenzenesulfonamide
CID 43164397
2,4-diethoxy-3-methylphenol
CID 11030728
5-(4-ethoxy-2,3-dimethylphenyl)heptan-2-one
CID 83939803
2-[1-(4-ethoxy-2,3-dimethylphenyl)propan-2-yl]propane-1,3-diamine
CID 83939804
1-ethoxy-2-hept-4-yn-2-yl-4-(trifluoromethyl)benzene
CID 83921221

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-2,3-dimethyl-4-(3-methylhept-4-yn-2-yl)benzene?
The IUPAC name of 1-ethoxy-2,3-dimethyl-4-(3-methylhept-4-yn-2-yl)benzene (CID 83939871) is 1-ethoxy-2,3-dimethyl-4-(3-methylhept-4-yn-2-yl)benzene.
What is the SMILES notation for 1-ethoxy-2,3-dimethyl-4-(3-methylhept-4-yn-2-yl)benzene?
The canonical SMILES for 1-ethoxy-2,3-dimethyl-4-(3-methylhept-4-yn-2-yl)benzene is CCC#CC(C)C(C)c1ccc(OCC)c(C)c1C.
What is the InChIKey of 1-ethoxy-2,3-dimethyl-4-(3-methylhept-4-yn-2-yl)benzene?
The InChIKey is JQDWIZGTROUGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O/c1-7-9-10-13(3)14(4)17-11-12-18(19-8-2)16(6)15(17)5/h11-14H,7-8H2,1-6H3.
What are the key properties of 1-ethoxy-2,3-dimethyl-4-(3-methylhept-4-yn-2-yl)benzene?
1-ethoxy-2,3-dimethyl-4-(3-methylhept-4-yn-2-yl)benzene has a molecular weight of 258.40 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-2,3-dimethyl-4-(3-methylhept-4-yn-2-yl)benzene is sourced from PubChem (CID 83939871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).