ethynyl 4-[4-(2,5-dimethylhexan-2-yl)phenyl]-2-ethylbenzoate

C25H30O2 — CID 18965811

IUPACethynyl 4-[4-(2,5-dimethylhexan-2-yl)phenyl]-2-ethylbenzoate
SMILESC#COC(=O)c1ccc(-c2ccc(C(C)(C)CCC(C)C)cc2)cc1CC
InChIInChI=1S/C25H30O2/c1-7-19-17-21(11-14-23(19)24(26)27-8-2)20-9-12-22(13-10-20)25(5,6)16-15-18(3)4/h2,9-14,17-18H,7,15-16H2,1,3-6H3
InChIKeyPGZHOOGQNCGGHM-UHFFFAOYSA-N
MW362.51 g/mol
LogP6.38
Rot. Bonds7

About ethynyl 4-[4-(2,5-dimethylhexan-2-yl)phenyl]-2-ethylbenzoate

ethynyl 4-[4-(2,5-dimethylhexan-2-yl)phenyl]-2-ethylbenzoate (PubChem CID 18965811) has the molecular formula C25H30O2 and a molecular weight of 362.51 g/mol. Its IUPAC name is ethynyl 4-[4-(2,5-dimethylhexan-2-yl)phenyl]-2-ethylbenzoate.

Molecular Properties

Compound Nameethynyl 4-[4-(2,5-dimethylhexan-2-yl)phenyl]-2-ethylbenzoate
PubChem CID18965811
Molecular FormulaC25H30O2
Molecular Weight362.51 g/mol
Exact Mass362.22
IUPAC Nameethynyl 4-[4-(2,5-dimethylhexan-2-yl)phenyl]-2-ethylbenzoate
SMILESC#COC(=O)c1ccc(-c2ccc(C(C)(C)CCC(C)C)cc2)cc1CC
InChIInChI=1S/C25H30O2/c1-7-19-17-21(11-14-23(19)24(26)27-8-2)20-9-12-22(13-10-20)25(5,6)16-15-18(3)4/h2,9-14,17-18H,7,15-16H2,1,3-6H3
InChIKeyPGZHOOGQNCGGHM-UHFFFAOYSA-N
XLogP6.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 ethynyl 4-[4-(2,5-dimethylhexan-2-yl)phenyl]-2-ethylbenzoate?
The IUPAC name of ethynyl 4-[4-(2,5-dimethylhexan-2-yl)phenyl]-2-ethylbenzoate (CID 18965811) is ethynyl 4-[4-(2,5-dimethylhexan-2-yl)phenyl]-2-ethylbenzoate.
What is the SMILES notation for ethynyl 4-[4-(2,5-dimethylhexan-2-yl)phenyl]-2-ethylbenzoate?
The canonical SMILES for ethynyl 4-[4-(2,5-dimethylhexan-2-yl)phenyl]-2-ethylbenzoate is C#COC(=O)c1ccc(-c2ccc(C(C)(C)CCC(C)C)cc2)cc1CC.
What is the InChIKey of ethynyl 4-[4-(2,5-dimethylhexan-2-yl)phenyl]-2-ethylbenzoate?
The InChIKey is PGZHOOGQNCGGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O2/c1-7-19-17-21(11-14-23(19)24(26)27-8-2)20-9-12-22(13-10-20)25(5,6)16-15-18(3)4/h2,9-14,17-18H,7,15-16H2,1,3-6H3.
What are the key properties of ethynyl 4-[4-(2,5-dimethylhexan-2-yl)phenyl]-2-ethylbenzoate?
ethynyl 4-[4-(2,5-dimethylhexan-2-yl)phenyl]-2-ethylbenzoate has a molecular weight of 362.51 g/mol, XLogP of 6.38, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethynyl 4-[4-(2,5-dimethylhexan-2-yl)phenyl]-2-ethylbenzoate is sourced from PubChem (CID 18965811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).