[2-acetyloxy-4-(3-methylhexan-3-yl)phenyl] acetate

C17H24O4 — CID 146324453

IUPAC[2-acetyloxy-4-(3-methylhexan-3-yl)phenyl] acetate
SMILESCCCC(C)(CC)c1ccc(OC(C)=O)c(OC(C)=O)c1
InChIInChI=1S/C17H24O4/c1-6-10-17(5,7-2)14-8-9-15(20-12(3)18)16(11-14)21-13(4)19/h8-9,11H,6-7,10H2,1-5H3
InChIKeyHFNGTFIGBSBWFD-UHFFFAOYSA-N
MW292.38 g/mol
LogP4.01
Rot. Bonds6

About [2-acetyloxy-4-(3-methylhexan-3-yl)phenyl] acetate

[2-acetyloxy-4-(3-methylhexan-3-yl)phenyl] acetate (PubChem CID 146324453) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is [2-acetyloxy-4-(3-methylhexan-3-yl)phenyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-4-(3-methylhexan-3-yl)phenyl] acetate
PubChem CID146324453
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name[2-acetyloxy-4-(3-methylhexan-3-yl)phenyl] acetate
SMILESCCCC(C)(CC)c1ccc(OC(C)=O)c(OC(C)=O)c1
InChIInChI=1S/C17H24O4/c1-6-10-17(5,7-2)14-8-9-15(20-12(3)18)16(11-14)21-13(4)19/h8-9,11H,6-7,10H2,1-5H3
InChIKeyHFNGTFIGBSBWFD-UHFFFAOYSA-N
XLogP4.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-acetyloxy-4-[2-(3,4-diacetyloxyphenyl)propan-2-yl]phenyl] acetate
CID 164830284
3-methyl-3-[4-(3-methylhexan-3-yl)phenyl]pentan-2-one
CID 156899114
(4-tert-butyl-2-hydroxyphenyl) acetate
CID 13029116
[2-acetyloxy-4-[(2-methylpropan-2-yl)oxy]phenyl] acetate
CID 140675740
(2S)-2-amino-2-[3,4-di(propanoyloxy)phenyl]propanoic acid
CID 69169012
[4-[2-(4-acetyloxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenyl] acetate;ethane
CID 145491393
(3,6,7,10,11-pentaacetyloxytriphenylen-2-yl) 2,2-dimethylbutanoate
CID 54509493
[4-[2-[2-acetyloxy-5-[2-[4-acetyloxy-3-[2-(4-acetyloxyphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]propan-2-yl]phenyl] acetate
CID 102067968
[2-bromo-4-(trifluoromethyl)phenyl] acetate
CID 67308529
[2-acetyloxy-4-(octylcarbamoyl)phenyl] acetate
CID 14096949
[2-acetyloxy-4-(2-hydroxyethyl)phenyl] acetate
CID 11694368
(2-acetyloxyphenyl) 3,3-dimethylbutanoate
CID 90024307

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-4-(3-methylhexan-3-yl)phenyl] acetate?
The IUPAC name of [2-acetyloxy-4-(3-methylhexan-3-yl)phenyl] acetate (CID 146324453) is [2-acetyloxy-4-(3-methylhexan-3-yl)phenyl] acetate.
What is the SMILES notation for [2-acetyloxy-4-(3-methylhexan-3-yl)phenyl] acetate?
The canonical SMILES for [2-acetyloxy-4-(3-methylhexan-3-yl)phenyl] acetate is CCCC(C)(CC)c1ccc(OC(C)=O)c(OC(C)=O)c1.
What is the InChIKey of [2-acetyloxy-4-(3-methylhexan-3-yl)phenyl] acetate?
The InChIKey is HFNGTFIGBSBWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-6-10-17(5,7-2)14-8-9-15(20-12(3)18)16(11-14)21-13(4)19/h8-9,11H,6-7,10H2,1-5H3.
What are the key properties of [2-acetyloxy-4-(3-methylhexan-3-yl)phenyl] acetate?
[2-acetyloxy-4-(3-methylhexan-3-yl)phenyl] acetate has a molecular weight of 292.38 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-4-(3-methylhexan-3-yl)phenyl] acetate is sourced from PubChem (CID 146324453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).