(2-methyl-4-phenylbutan-2-yl) 6-acetyloxy-2-ethylhexanoate

C21H32O4 — CID 70267037

IUPAC(2-methyl-4-phenylbutan-2-yl) 6-acetyloxy-2-ethylhexanoate
SMILESCCC(CCCCOC(C)=O)C(=O)OC(C)(C)CCc1ccccc1
InChIInChI=1S/C21H32O4/c1-5-19(13-9-10-16-24-17(2)22)20(23)25-21(3,4)15-14-18-11-7-6-8-12-18/h6-8,11-12,19H,5,9-10,13-16H2,1-4H3
InChIKeyHOWOTHJHIBFUIQ-UHFFFAOYSA-N
MW348.48 g/mol
LogP4.70
Rot. Bonds11

About (2-methyl-4-phenylbutan-2-yl) 6-acetyloxy-2-ethylhexanoate

(2-methyl-4-phenylbutan-2-yl) 6-acetyloxy-2-ethylhexanoate (PubChem CID 70267037) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is (2-methyl-4-phenylbutan-2-yl) 6-acetyloxy-2-ethylhexanoate.

Molecular Properties

Compound Name(2-methyl-4-phenylbutan-2-yl) 6-acetyloxy-2-ethylhexanoate
PubChem CID70267037
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name(2-methyl-4-phenylbutan-2-yl) 6-acetyloxy-2-ethylhexanoate
SMILESCCC(CCCCOC(C)=O)C(=O)OC(C)(C)CCc1ccccc1
InChIInChI=1S/C21H32O4/c1-5-19(13-9-10-16-24-17(2)22)20(23)25-21(3,4)15-14-18-11-7-6-8-12-18/h6-8,11-12,19H,5,9-10,13-16H2,1-4H3
InChIKeyHOWOTHJHIBFUIQ-UHFFFAOYSA-N
XLogP4.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-hydroxy-3-methyl-5-phenylpentyl) acetate
CID 14382134
bis(2-methyl-4-phenylbutan-2-yl) oxalate
CID 163946478
2-methyl-4-phenylbutan-2-ol;2-phenylethyl acetate
CID 71092180
4-phenylbutyl 2-heptylundecanoate
CID 129279311
2-phenylethyl acetate
CID 7654
4-phenylbutyl 2-butyloctanoate
CID 129279338
acetic acid;2-phenylethyl acetate
CID 174791962
3-phenylpropyl 2-heptylundecanoate
CID 129279131
butyl acetate;4-phenylbutan-2-one
CID 174875943
(3-acetamido-3-methyl-5-phenylpentyl) acetate
CID 10683940
9-acetyloxynonyl(triphenyl)phosphanium bromide
CID 11092632
(2-methyl-5-phenylpentan-2-yl) hydrogen carbonate
CID 150202343

Frequently Asked Questions

What is the IUPAC name of (2-methyl-4-phenylbutan-2-yl) 6-acetyloxy-2-ethylhexanoate?
The IUPAC name of (2-methyl-4-phenylbutan-2-yl) 6-acetyloxy-2-ethylhexanoate (CID 70267037) is (2-methyl-4-phenylbutan-2-yl) 6-acetyloxy-2-ethylhexanoate.
What is the SMILES notation for (2-methyl-4-phenylbutan-2-yl) 6-acetyloxy-2-ethylhexanoate?
The canonical SMILES for (2-methyl-4-phenylbutan-2-yl) 6-acetyloxy-2-ethylhexanoate is CCC(CCCCOC(C)=O)C(=O)OC(C)(C)CCc1ccccc1.
What is the InChIKey of (2-methyl-4-phenylbutan-2-yl) 6-acetyloxy-2-ethylhexanoate?
The InChIKey is HOWOTHJHIBFUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O4/c1-5-19(13-9-10-16-24-17(2)22)20(23)25-21(3,4)15-14-18-11-7-6-8-12-18/h6-8,11-12,19H,5,9-10,13-16H2,1-4H3.
What are the key properties of (2-methyl-4-phenylbutan-2-yl) 6-acetyloxy-2-ethylhexanoate?
(2-methyl-4-phenylbutan-2-yl) 6-acetyloxy-2-ethylhexanoate has a molecular weight of 348.48 g/mol, XLogP of 4.70, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-4-phenylbutan-2-yl) 6-acetyloxy-2-ethylhexanoate is sourced from PubChem (CID 70267037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).