5-(2-ethylhexoxy)-5-ethynyl-1,3-dimethylcyclohexa-1,3-diene

C18H28O — CID 87532491

IUPAC5-(2-ethylhexoxy)-5-ethynyl-1,3-dimethylcyclohexa-1,3-diene
SMILESC#CC1(OCC(CC)CCCC)C=C(C)C=C(C)C1
InChIInChI=1S/C18H28O/c1-6-9-10-17(7-2)14-19-18(8-3)12-15(4)11-16(5)13-18/h3,11-12,17H,6-7,9-10,13-14H2,1-2,4-5H3
InChIKeyZZGUSJZSNITWNW-UHFFFAOYSA-N
MW260.42 g/mol
LogP4.89
Rot. Bonds7

About 5-(2-ethylhexoxy)-5-ethynyl-1,3-dimethylcyclohexa-1,3-diene

5-(2-ethylhexoxy)-5-ethynyl-1,3-dimethylcyclohexa-1,3-diene (PubChem CID 87532491) has the molecular formula C18H28O and a molecular weight of 260.42 g/mol. Its IUPAC name is 5-(2-ethylhexoxy)-5-ethynyl-1,3-dimethylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-(2-ethylhexoxy)-5-ethynyl-1,3-dimethylcyclohexa-1,3-diene
PubChem CID87532491
Molecular FormulaC18H28O
Molecular Weight260.42 g/mol
Exact Mass260.21
IUPAC Name5-(2-ethylhexoxy)-5-ethynyl-1,3-dimethylcyclohexa-1,3-diene
SMILESC#CC1(OCC(CC)CCCC)C=C(C)C=C(C)C1
InChIInChI=1S/C18H28O/c1-6-9-10-17(7-2)14-19-18(8-3)12-15(4)11-16(5)13-18/h3,11-12,17H,6-7,9-10,13-14H2,1-2,4-5H3
InChIKeyZZGUSJZSNITWNW-UHFFFAOYSA-N
XLogP4.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.42
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-ethylhexoxy)-5-ethynyl-1,3-dimethylcyclohexa-1,3-diene?
The IUPAC name of 5-(2-ethylhexoxy)-5-ethynyl-1,3-dimethylcyclohexa-1,3-diene (CID 87532491) is 5-(2-ethylhexoxy)-5-ethynyl-1,3-dimethylcyclohexa-1,3-diene.
What is the SMILES notation for 5-(2-ethylhexoxy)-5-ethynyl-1,3-dimethylcyclohexa-1,3-diene?
The canonical SMILES for 5-(2-ethylhexoxy)-5-ethynyl-1,3-dimethylcyclohexa-1,3-diene is C#CC1(OCC(CC)CCCC)C=C(C)C=C(C)C1.
What is the InChIKey of 5-(2-ethylhexoxy)-5-ethynyl-1,3-dimethylcyclohexa-1,3-diene?
The InChIKey is ZZGUSJZSNITWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O/c1-6-9-10-17(7-2)14-19-18(8-3)12-15(4)11-16(5)13-18/h3,11-12,17H,6-7,9-10,13-14H2,1-2,4-5H3.
What are the key properties of 5-(2-ethylhexoxy)-5-ethynyl-1,3-dimethylcyclohexa-1,3-diene?
5-(2-ethylhexoxy)-5-ethynyl-1,3-dimethylcyclohexa-1,3-diene has a molecular weight of 260.42 g/mol, XLogP of 4.89, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethylhexoxy)-5-ethynyl-1,3-dimethylcyclohexa-1,3-diene is sourced from PubChem (CID 87532491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).