[4-(2,5,5-trimethylhexan-3-yl)phenyl] acetate

C17H26O2 — CID 89023639

IUPAC[4-(2,5,5-trimethylhexan-3-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C(CC(C)(C)C)C(C)C)cc1
InChIInChI=1S/C17H26O2/c1-12(2)16(11-17(4,5)6)14-7-9-15(10-8-14)19-13(3)18/h7-10,12,16H,11H2,1-6H3
InChIKeyPUAIQDAYPCVYAZ-UHFFFAOYSA-N
MW262.39 g/mol
LogP4.79
Rot. Bonds4

About [4-(2,5,5-trimethylhexan-3-yl)phenyl] acetate

[4-(2,5,5-trimethylhexan-3-yl)phenyl] acetate (PubChem CID 89023639) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is [4-(2,5,5-trimethylhexan-3-yl)phenyl] acetate.

Molecular Properties

Compound Name[4-(2,5,5-trimethylhexan-3-yl)phenyl] acetate
PubChem CID89023639
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name[4-(2,5,5-trimethylhexan-3-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C(CC(C)(C)C)C(C)C)cc1
InChIInChI=1S/C17H26O2/c1-12(2)16(11-17(4,5)6)14-7-9-15(10-8-14)19-13(3)18/h7-10,12,16H,11H2,1-6H3
InChIKeyPUAIQDAYPCVYAZ-UHFFFAOYSA-N
XLogP4.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-propan-2-yloxy-4-(2,5,5-trimethylhexan-3-yl)benzene
CID 123364737
[4-(1-fluoroethyl)phenyl] acetate
CID 90646044
[4-(2,5,5-trimethylhexan-3-yl)phenyl]methyl 2-methylprop-2-enoate
CID 143828541
[4-(1-hydroperoxyethyl)phenyl] acetate
CID 59899885
[4-(1,2,2-tribromoethyl)phenyl] acetate
CID 175423207
[4-(1-chloro-1-oxopropan-2-yl)phenyl] acetate
CID 175136298
3-(4-acetyloxyphenyl)-3-bromopropanoic acid
CID 164670147
[4-[(1R)-1-amino-3-methylbutyl]phenyl] acetate
CID 171209799
[4-[(R)-amino(diethoxyphosphoryl)methyl]phenyl] acetate
CID 171192289
2-[[4-(2,5,5-trimethylhexan-3-yl)phenoxy]methyl]oxirane
CID 123926439
[4-[(E)-2-methylhex-4-en-3-yl]phenyl] acetate
CID 173381830
[4-[(1R)-1-amino-3-methylbutyl]phenyl] acetate;hydrochloride
CID 171209800

Frequently Asked Questions

What is the IUPAC name of [4-(2,5,5-trimethylhexan-3-yl)phenyl] acetate?
The IUPAC name of [4-(2,5,5-trimethylhexan-3-yl)phenyl] acetate (CID 89023639) is [4-(2,5,5-trimethylhexan-3-yl)phenyl] acetate.
What is the SMILES notation for [4-(2,5,5-trimethylhexan-3-yl)phenyl] acetate?
The canonical SMILES for [4-(2,5,5-trimethylhexan-3-yl)phenyl] acetate is CC(=O)Oc1ccc(C(CC(C)(C)C)C(C)C)cc1.
What is the InChIKey of [4-(2,5,5-trimethylhexan-3-yl)phenyl] acetate?
The InChIKey is PUAIQDAYPCVYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2/c1-12(2)16(11-17(4,5)6)14-7-9-15(10-8-14)19-13(3)18/h7-10,12,16H,11H2,1-6H3.
What are the key properties of [4-(2,5,5-trimethylhexan-3-yl)phenyl] acetate?
[4-(2,5,5-trimethylhexan-3-yl)phenyl] acetate has a molecular weight of 262.39 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,5,5-trimethylhexan-3-yl)phenyl] acetate is sourced from PubChem (CID 89023639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).