1-ethynyl-3-[4-(4-methylheptan-4-yl)phenyl]benzene

C22H26 — CID 142248189

IUPAC1-ethynyl-3-[4-(4-methylheptan-4-yl)phenyl]benzene
SMILESC#Cc1cccc(-c2ccc(C(C)(CCC)CCC)cc2)c1
InChIInChI=1S/C22H26/c1-5-15-22(4,16-6-2)21-13-11-19(12-14-21)20-10-8-9-18(7-3)17-20/h3,8-14,17H,5-6,15-16H2,1-2,4H3
InChIKeyUNOIAKCYOJCUQF-UHFFFAOYSA-N
MW290.45 g/mol
LogP6.19
Rot. Bonds6

About 1-ethynyl-3-[4-(4-methylheptan-4-yl)phenyl]benzene

1-ethynyl-3-[4-(4-methylheptan-4-yl)phenyl]benzene (PubChem CID 142248189) has the molecular formula C22H26 and a molecular weight of 290.45 g/mol. Its IUPAC name is 1-ethynyl-3-[4-(4-methylheptan-4-yl)phenyl]benzene.

Molecular Properties

Compound Name1-ethynyl-3-[4-(4-methylheptan-4-yl)phenyl]benzene
PubChem CID142248189
Molecular FormulaC22H26
Molecular Weight290.45 g/mol
Exact Mass290.20
IUPAC Name1-ethynyl-3-[4-(4-methylheptan-4-yl)phenyl]benzene
SMILESC#Cc1cccc(-c2ccc(C(C)(CCC)CCC)cc2)c1
InChIInChI=1S/C22H26/c1-5-15-22(4,16-6-2)21-13-11-19(12-14-21)20-10-8-9-18(7-3)17-20/h3,8-14,17H,5-6,15-16H2,1-2,4H3
InChIKeyUNOIAKCYOJCUQF-UHFFFAOYSA-N
XLogP6.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.45
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 1-ethynyl-3-[4-(4-methylheptan-4-yl)phenyl]benzene?
The IUPAC name of 1-ethynyl-3-[4-(4-methylheptan-4-yl)phenyl]benzene (CID 142248189) is 1-ethynyl-3-[4-(4-methylheptan-4-yl)phenyl]benzene.
What is the SMILES notation for 1-ethynyl-3-[4-(4-methylheptan-4-yl)phenyl]benzene?
The canonical SMILES for 1-ethynyl-3-[4-(4-methylheptan-4-yl)phenyl]benzene is C#Cc1cccc(-c2ccc(C(C)(CCC)CCC)cc2)c1.
What is the InChIKey of 1-ethynyl-3-[4-(4-methylheptan-4-yl)phenyl]benzene?
The InChIKey is UNOIAKCYOJCUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26/c1-5-15-22(4,16-6-2)21-13-11-19(12-14-21)20-10-8-9-18(7-3)17-20/h3,8-14,17H,5-6,15-16H2,1-2,4H3.
What are the key properties of 1-ethynyl-3-[4-(4-methylheptan-4-yl)phenyl]benzene?
1-ethynyl-3-[4-(4-methylheptan-4-yl)phenyl]benzene has a molecular weight of 290.45 g/mol, XLogP of 6.19, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-3-[4-(4-methylheptan-4-yl)phenyl]benzene is sourced from PubChem (CID 142248189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).